Rilmazafon

Rilmazafon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	99593-25-6^Y
ATC kod	none
PubChem	CID 5069
ChemSpider	4891^Y
UNII	CU3H37T766^Y
KEGG	D08481^Y
Sinonimi	5-([(2-aminoacetyl)amino]methyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
Hemijski podaci
Formula	C₂₁H₂₀Cl₂N₆O₃
Molarna masa	475,328
SMILES CN(C)C(=O)c1nc(C\N=C(/O)\CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl
InChI InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)^Y Key:KYHFRCPLIGODFH-UHFFFAOYSA-N^Y

Rilmazafon je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 475,328 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	2,7
Rastvorljivost^[2] (logS, log(mol/L))	-6,3
Polarna površina^[3] (PSA, Å²)	126,7

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.