6-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-indole

• ChemBase编号: 424388
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3[nH]ccc3cc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N5O2/c27-20(16-5-4-15-6-7-22-18(15)12-16)25-10-3-11-26-17(14-25)13-19(23-26)21(28)24-8-1-2-9-24/h4-7,12-13,22H,1-3,8-11,14H2
• InChIKey: HOJJGENGZATGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-indole
• IUPAC传统名: 6-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-indole
• 别名: 5-(1H-indol-6-ylcarbonyl)-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 15.051685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4204086
• LogD (pH = 7.4): 1.4204096
• Log P: 1.4204096
• 摩尔折射率: 118.347 cm^3
• 极化性: 40.880596 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.82
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2