methyl 4-oxo-4-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butanoate

• ChemBase编号: 516628
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(=O)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-27-16(26)7-6-15(25)24-9-8-14-13(10-24)17(23-22-14)11-2-4-12(5-3-11)18(19,20)21/h2-5H,6-10H2,1H3,(H,22,23)
• InChIKey: KOZAILHMOPRISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butanoate
• IUPAC传统名: methyl 4-oxo-4-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butanoate
• 别名: methyl 4-oxo-4-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}butanoate

理论计算性质

JChem

• Acid pKa: 14.06266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0584981
• LogD (pH = 7.4): 2.0585887
• Log P: 2.05859
• 摩尔折射率: 92.2571 cm^3
• 极化性: 35.15339 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4