5-(2-hydroxybenzoyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 624964
• 分子式: C17H16F3N3O4
• 平均质量: 383.3218496
• 单一同位素质量: 383.10929067
• SMILES: c12c(nn(c1CCN(C(=O)c1c(O)cccc1)C2)CCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1O)CCC(F)(F)F
• InChI: InChI=1S/C17H16F3N3O4/c18-17(19,20)6-8-23-12-5-7-22(9-11(12)14(21-23)16(26)27)15(25)10-3-1-2-4-13(10)24/h1-4,24H,5-9H2,(H,26,27)
• InChIKey: NTGAQBDSWYGFMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.011720258
• LogD (pH = 7.4): -1.2414602
• Log P: 2.3341622
• 摩尔折射率: 100.5103 cm^3
• 极化性: 32.305027 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.21
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4