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

• ChemBase编号: 516562
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(c(cc1)C)F)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H18FN3O3/c1-10-3-4-11(7-13(10)18)8-15(22)21-6-5-14-12(9-21)16(17(23)24)19-20(14)2/h3-4,7H,5-6,8-9H2,1-2H3,(H,23,24)
• InChIKey: NSRLFUYKJMSGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-fluoro-4-methylphenyl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(3-fluoro-4-methylphenyl)acetyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(3-fluoro-4-methylphenyl)acetyl]-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: 3.1326284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5063913
• LogD (pH = 7.4): -1.6221719
• Log P: 1.8344815
• 摩尔折射率: 97.9365 cm^3
• 极化性: 32.036884 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: 1.28
• LOG S: -2.71
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3