N-cyclopentyl-5-[3-(1H-indol-3-yl)propanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 851142
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H29N5O2/c1-28-21-12-13-29(15-19(21)23(27-28)24(31)26-17-6-2-3-7-17)22(30)11-10-16-14-25-20-9-5-4-8-18(16)20/h4-5,8-9,14,17,25H,2-3,6-7,10-13,15H2,1H3,(H,26,31)
• InChIKey: IBVTZQPQQIEHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[3-(1H-indol-3-yl)propanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[3-(1H-indol-3-yl)propanoyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-[3-(1H-indol-3-yl)propanoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4931233
• LogD (pH = 7.4): 2.493124
• Log P: 2.4931242
• 摩尔折射率: 131.4985 cm^3
• 极化性: 46.534805 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -6.5
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5