4,4,4-trifluoro-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 730102
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CCC(F)(F)F)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)CCC(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c14-13(15,16)3-1-11(22)21-4-2-9-10(7-21)20-12(19-9)8-5-17-18-6-8/h5-6H,1-4,7H2,(H,17,18)(H,19,20)
• InChIKey: LHTURAUSWKOHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: 2-(1H-pyrazol-4-yl)-5-(4,4,4-trifluorobutanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39025062
• LogD (pH = 7.4): 0.49829042
• Log P: 0.49994725
• 摩尔折射率: 83.4022 cm^3
• 极化性: 26.994055 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.32
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4