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

• ChemBase编号: 729461
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: c1(c(=O)n(ccc1)CCn1c(ncc1)C)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C12H12F3N3O/c1-9-16-4-6-17(9)7-8-18-5-2-3-10(11(18)19)12(13,14)15/h2-6H,7-8H2,1H3
• InChIKey: RRPXVLJVFPVTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(2-methylimidazol-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.018830553
• LogD (pH = 7.4): 0.78919935
• Log P: 1.0305072
• 摩尔折射率: 64.6128 cm^3
• 极化性: 23.0282 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: 1.01
• LOG S: -2.04
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4