5-(1H-indole-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 632081
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C27H29N5O3/c1-30(2)27(34)25-21-17-31(26(33)23-16-19-6-4-5-7-22(19)28-23)14-13-24(21)32(29-25)15-12-18-8-10-20(35-3)11-9-18/h4-11,16,28H,12-15,17H2,1-3H3
• InChIKey: IPOZOFZBPNIIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indole-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-indole-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-2-ylcarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.321859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7128277
• LogD (pH = 7.4): 2.7128239
• Log P: 2.7128284
• 摩尔折射率: 147.0379 cm^3
• 极化性: 51.72276 Å^3
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.85
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 5