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

• ChemBase编号: 818187
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(ccc1)C)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C22H20FN3O3/c1-14-3-2-4-16(11-14)21(27)25-10-9-19-18(13-25)20(22(28)29)24-26(19)12-15-5-7-17(23)8-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,28,29)
• InChIKey: COUDNEYFYSJXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(3-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(3-methylbenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1316872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2371132
• LogD (pH = 7.4): 0.12200278
• Log P: 3.5787892
• 摩尔折射率: 118.4977 cm^3
• 极化性: 39.513927 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.67
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4