ethyl 1-(3-methylbutyl)-5-[2-(1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 440846
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c12c(nn(c1CCN(C(=O)c1c(n3nccc3)cccc1)C2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1n1cccn1)CCC(C)C
• InChI: InChI=1S/C24H29N5O3/c1-4-32-24(31)22-19-16-27(14-11-21(19)29(26-22)15-10-17(2)3)23(30)18-8-5-6-9-20(18)28-13-7-12-25-28/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3
• InChIKey: SUQQTJXDXUZKDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.397575
• LogD (pH = 7.4): 3.3976307
• Log P: 3.3976314
• 摩尔折射率: 134.9291 cm^3
• 极化性: 46.843952 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.37
• LOG S: -6.59
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5