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

• ChemBase编号: 656077
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-19(2,3)18(26)22-9-8-15-14(11-22)16(17(24)25)21-23(15)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3,(H,24,25)
• InChIKey: NJIYUXDVUSYZPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1317573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.669062
• LogD (pH = 7.4): -0.44605523
• Log P: 3.0107298
• 摩尔折射率: 106.4884 cm^3
• 极化性: 35.764275 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: 1.93
• LOG S: -3.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4