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

• ChemBase编号: 770530
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3c(F)cccc3)cccc1)C2)C)C(=O)O
• Canonical SMILES: O=C(c1ccccc1c1ccccc1F)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C21H18FN3O3/c1-24-18-10-11-25(12-16(18)19(23-24)21(27)28)20(26)15-8-3-2-6-13(15)14-7-4-5-9-17(14)22/h2-9H,10-12H2,1H3,(H,27,28)
• InChIKey: GLINIOQOTHSSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1326306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6472387
• LogD (pH = 7.4): -0.4685347
• Log P: 2.98812
• 摩尔折射率: 113.9801 cm^3
• 极化性: 39.072945 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: 1.71
• LOG S: -3.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3