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

• ChemBase编号: 589906
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)F)C)C2)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1C)F)C(=O)O)C
• InChI: InChI=1S/C20H24FN3O3/c1-12(2)6-9-24-17-7-8-23(11-16(17)18(22-24)20(26)27)19(25)15-5-4-14(21)10-13(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,26,27)
• InChIKey: UYOYSYAYIHNENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.132227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1240052
• LogD (pH = 7.4): 0.008521812
• Log P: 3.4652343
• 摩尔折射率: 112.3073 cm^3
• 极化性: 37.3142 Å^3
• 极化表面积: 75.43 Å^2