N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 608210
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: n1(c2c(CNC(=O)C3c4n(nnn4)CCCC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H20N8O/c29-20(15-7-3-4-11-28-19(15)24-25-26-28)22-12-14-6-5-10-21-18(14)27-13-23-16-8-1-2-9-17(16)27/h1-2,5-6,8-10,13,15H,3-4,7,11-12H2,(H,22,29)
• InChIKey: DSIWSCOBMNAWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.977355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8678185
• LogD (pH = 7.4): 2.0102518
• Log P: 2.01248
• 摩尔折射率: 129.7565 cm^3
• 极化性: 41.295845 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.52
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4