ethyl 5-[2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 315517
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1C(=O)Nc2c1cccc2C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CC1C(=O)Nc2c1cccc2C)CC(C)C
• InChI: InChI=1S/C24H30N4O4/c1-5-32-24(31)22-18-13-27(10-9-19(18)28(26-22)12-14(2)3)20(29)11-17-16-8-6-7-15(4)21(16)25-23(17)30/h6-8,14,17H,5,9-13H2,1-4H3,(H,25,30)
• InChIKey: SKUXEUFLUZLJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(7-methyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-[(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.856691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.567154
• LogD (pH = 7.4): 2.5671525
• Log P: 2.567154
• 摩尔折射率: 134.0422 cm^3
• 极化性: 45.917675 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 2.56
• LOG S: -6.42
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4