1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 581685
• 分子式: C11H11F3N4O
• 平均质量: 272.2264496
• 单一同位素质量: 272.08849565
• SMILES: c1(c(=O)n(ccc1)CCn1c(nnc1)C)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)CCn1cnnc1C
• InChI: InChI=1S/C11H11F3N4O/c1-8-16-15-7-18(8)6-5-17-4-2-3-9(10(17)19)11(12,13)14/h2-4,7H,5-6H2,1H3
• InChIKey: CEWFSCMJLTZQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-(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): 0.06890428
• LogD (pH = 7.4): 0.07004102
• Log P: 0.07005554
• 摩尔折射率: 64.829 cm^3
• 极化性: 22.250278 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.53
• LOG S: -1.64
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4