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

• ChemBase编号: 350625
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-({7-cyclohexanecarbonyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: N-({7-cyclohexanecarbonyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-{[7-(cyclohexylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.410347
• LogD (pH = 7.4): 1.410403
• Log P: 1.4104037
• 摩尔折射率: 108.1139 cm^3
• 极化性: 40.55014 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4