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

• ChemBase编号: 567313
• 分子式: C11H11F3N4O
• 平均质量: 272.2264496
• 单一同位素质量: 272.08849565
• SMILES: c1(c(=O)n(Cc2n(cnn2)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCn1cnnc1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4O/c1-2-17-7-15-16-9(17)6-18-5-3-4-8(10(18)19)11(12,13)14/h3-5,7H,2,6H2,1H3
• InChIKey: LPVGJBJWSAVTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-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): 0.29959986
• LogD (pH = 7.4): 0.29971597
• Log P: 0.29971746
• 摩尔折射率: 64.9875 cm^3
• 极化性: 22.246426 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: 0.92
• LOG S: -1.97
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4