1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 451130
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1c(=O)[nH]c2c(c1)cccc2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1cc2ccccc2[nH]c1=O)CC
• InChI: InChI=1S/C27H29N5O3/c1-3-32-24-12-13-31(16-20-14-19-6-4-5-7-23(19)29-26(20)33)17-22(24)25(30-32)27(34)28-15-18-8-10-21(35-2)11-9-18/h4-11,14H,3,12-13,15-17H2,1-2H3,(H,28,34)(H,29,33)
• InChIKey: MVFNYAAMGRGRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[(2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.448084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2269977
• LogD (pH = 7.4): 2.5562258
• Log P: 2.687966
• 摩尔折射率: 149.3788 cm^3
• 极化性: 51.030952 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.43
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5