1-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 340627
• 分子式: C12H10F6N4O
• 平均质量: 340.2244192
• 单一同位素质量: 340.07588028
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: Cc1nc(n(n1)CC(F)(F)F)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C12H10F6N4O/c1-7-19-9(22(20-7)6-11(13,14)15)5-21-4-8(12(16,17)18)2-3-10(21)23/h2-4H,5-6H2,1H3
• InChIKey: PKQRQVZMZVRBKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1207438
• LogD (pH = 7.4): 2.121052
• Log P: 2.121056
• 摩尔折射率: 80.2481 cm^3
• 极化性: 23.793703 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5