N-({7-cyclohexanecarbonyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase ID: 350625
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n12c(nnc1CCN(C(=O)C1CCCCC1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c27-20(16-7-3-1-4-8-16)22-15-19-24-23-18-11-12-25(13-14-26(18)19)21(28)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,22,27)
• InChIKey: ZSCMWHNLWLNZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-cyclohexanecarbonyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC Traditional name: N-({7-cyclohexanecarbonyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: N-{[7-(cyclohexylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.410347
• LogD (pH = 7.4): 1.410403
• Log P: 1.4104037
• Molar Refractivity: 108.1139 cm^3
• Polarizability: 40.55014 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -4.67
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4