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

• ChemBase编号: 454016
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CCn1c(ncc1)C
• Canonical SMILES: Cc1cc(cc(=O)n1CCn1ccnc1C)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c1-9-7-11(13(14,15)16)8-12(20)19(9)6-5-18-4-3-17-10(18)2/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: OTIHVWPGHNYXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(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): 0.06871419
• LogD (pH = 7.4): 0.83908325
• Log P: 1.0803907
• 摩尔折射率: 70.3568 cm^3
• 极化性: 24.832699 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: 1.69
• LOG S: -2.72
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4