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

• ChemBase编号: 791312
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCC(=O)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O3/c1-28-17(27)4-2-3-16(26)25-10-9-15-14(11-25)18(24-23-15)12-5-7-13(8-6-12)19(20,21)22/h5-8H,2-4,9-11H2,1H3,(H,23,24)
• InChIKey: FWINDCYKCMQXTE-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.5030665
• LogD (pH = 7.4): 2.5031574
• Log P: 2.5031588
• 摩尔折射率: 96.8581 cm^3
• 极化性: 36.973534 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.71
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5