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

• ChemBase编号: 629313
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C23H30N4O2/c1-5-29-23(28)22-19-14-26(11-10-21(19)27(25-22)12-15(2)3)13-18-16(4)24-20-9-7-6-8-17(18)20/h6-9,15,24H,5,10-14H2,1-4H3
• InChIKey: LENPDBVEFRMZKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1921844
• LogD (pH = 7.4): 3.677373
• Log P: 3.8869257
• 摩尔折射率: 127.7965 cm^3
• 极化性: 45.344646 Å^3
• 极化表面积: 63.15 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: 4.7
• LOG S: -5.69
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4