2-(4-fluorophenyl)-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide

• ChemBase ID: 516108
• Molecular Formular: C24H28FN5OS
• Molecular Mass: 453.5754232
• Monoisotopic Mass: 453.19985976
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5OS/c1-32-21-8-4-19(5-9-21)17-29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-24(31)16-18-2-6-20(25)7-3-18/h2-9H,10-17H2,1H3,(H,26,31)
• InChIKey: HODKHBLZFHOJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• Synonyms: 2-(4-fluorophenyl)-N-(2-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31479552
• LogD (pH = 7.4): 2.0793018
• Log P: 2.7825775
• Molar Refractivity: 128.9792 cm^3
• Polarizability: 48.406933 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -5.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7