7-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase编号: 686802
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1c3[nH]c(c(c3ccc1)C)C)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C29H31N5O2/c1-19-20(2)30-26-22(19)11-8-12-23(26)28(35)33-16-13-25-24(18-33)27(29(36)32-14-6-7-15-32)31-34(25)17-21-9-4-3-5-10-21/h3-5,8-12,30H,6-7,13-18H2,1-2H3
• InChIKey: YKSVIYYDDWDJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dimethyl-1H-indole
• 别名: 1-benzyl-5-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.081106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.780617
• LogD (pH = 7.4): 3.7806177
• Log P: 3.7806177
• 摩尔折射率: 153.6741 cm^3
• 极化性: 53.922928 Å^3
• 极化表面积: 74.23 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -7.89
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4