5-[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 863907
• 分子式: C14H10F3N5O
• 平均质量: 321.2573096
• 单一同位素质量: 321.08374463
• SMILES: n1c(n(nc1c1cnccc1)CC(F)(F)F)c1c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)c1nc(nn1CC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H10F3N5O/c15-14(16,17)8-22-13(10-3-4-11(23)19-7-10)20-12(21-22)9-2-1-5-18-6-9/h1-7H,8H2,(H,19,23)
• InChIKey: JJCBYTGXPQRJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[5-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 5-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.141147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0465746
• LogD (pH = 7.4): 2.053143
• Log P: 2.0533004
• 摩尔折射率: 98.6813 cm^3
• 极化性: 27.86644 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.89
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4