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

• ChemBase编号: 621348
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)c1c(OC)cccc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1)c1ccccc1OC)CC(C)C
• InChI: InChI=1S/C24H31N5O3/c1-5-32-24(30)23-19-16-27(11-10-20(19)29(26-23)13-17(2)3)14-18-12-25-28(15-18)21-8-6-7-9-22(21)31-4/h6-9,12,15,17H,5,10-11,13-14,16H2,1-4H3
• InChIKey: BGKUUJYRJADHRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.99932
• LogD (pH = 7.4): 3.5043883
• Log P: 3.5167496
• 摩尔折射率: 136.3852 cm^3
• 极化性: 47.968475 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.16
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5