1-methyl-5-[2-(2-methylphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 781336
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3c(C)cccc3)cccc1)C2)C)C(=O)O
• Canonical SMILES: O=C(c1ccccc1c1ccccc1C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c1-14-7-3-4-8-15(14)16-9-5-6-10-17(16)21(26)25-12-11-19-18(13-25)20(22(27)28)23-24(19)2/h3-10H,11-13H2,1-2H3,(H,27,28)
• InChIKey: NWDXYZBRHBOXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(2-methylphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-(2-methylphenyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(2'-methylbiphenyl-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0179582
• LogD (pH = 7.4): -0.09781525
• Log P: 3.3588395
• 摩尔折射率: 118.8049 cm^3
• 极化性: 41.16057 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3