5-acetyl-N-[1-(1H-indol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 788502
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H23N5O2/c1-13(15-4-5-18-16(10-15)6-7-21-18)22-20(27)19-11-17-12-24(14(2)26)8-3-9-25(17)23-19/h4-7,10-11,13,21H,3,8-9,12H2,1-2H3,(H,22,27)
• InChIKey: MPEROUMEGUBKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0778087
• LogD (pH = 7.4): 1.0778097
• Log P: 1.0778097
• 摩尔折射率: 114.2702 cm^3
• 极化性: 39.975986 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.36
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3