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

• ChemBase编号: 633969
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C27H31N5O2/c1-30(2)27(33)26-23-18-31(17-20-16-28-24-7-5-4-6-22(20)24)14-13-25(23)32(29-26)15-12-19-8-10-21(34-3)11-9-19/h4-11,16,28H,12-15,17-18H2,1-3H3
• InChIKey: KUUFODHFIPRLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-3-ylmethyl)-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-indol-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-3-ylmethyl)-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: 15.972975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3845643
• LogD (pH = 7.4): 3.0460057
• Log P: 3.4362316
• 摩尔折射率: 146.8313 cm^3
• 极化性: 52.184483 Å^3
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.62
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 6