N-cyclopropyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 828214
• 分子式: C19H20N8O2
• 平均质量: 392.4145
• 单一同位素质量: 392.17092192
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(n3nnnc3)cc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H20N8O2/c28-18(21-14-4-5-14)17-10-16-11-25(8-1-9-26(16)22-17)19(29)13-2-6-15(7-3-13)27-12-20-23-24-27/h2-3,6-7,10,12,14H,1,4-5,8-9,11H2,(H,21,28)
• InChIKey: KGPUFYYCFUQWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[4-(1H-tetrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19516174
• LogD (pH = 7.4): 0.19516282
• Log P: 0.19516289
• 摩尔折射率: 118.9689 cm^3
• 极化性: 39.23227 Å^3
• 极化表面积: 110.83 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: 0.06
• LOG S: -3.42
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 4