5-(cyclohex-3-ene-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 818928
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC=CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)C1CCC=CC1
• InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)15-8-6-13(7-9-15)18-16-12-26(11-10-17(16)24-25-18)19(27)14-4-2-1-3-5-14/h1-2,6-9,14H,3-5,10-12H2,(H,24,25)
• InChIKey: PIRKPTGQHYCWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-ene-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(cyclohex-3-ene-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-cyclohexen-1-ylcarbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.062658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8393214
• LogD (pH = 7.4): 3.8394125
• Log P: 3.839414
• 摩尔折射率: 98.9135 cm^3
• 极化性: 36.963654 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.87
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2