1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 363514
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: c1(c(=O)n(Cc2n(cnc2)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCn1cncc1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O/c1-2-17-8-16-6-9(17)7-18-5-3-4-10(11(18)19)12(13,14)15/h3-6,8H,2,7H2,1H3
• InChIKey: VYALRPAXFFOBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6321336
• LogD (pH = 7.4): 1.0746123
• Log P: 1.1070038
• 摩尔折射率: 65.3218 cm^3
• 极化性: 23.022987 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.96
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4