6-methyl-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 546828
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C15H18F3N3O/c1-10(2)7-20-9-19-6-13(20)8-21-11(3)4-12(5-14(21)22)15(16,17)18/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: UEDFVVRXRPYIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-methyl-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): 1.570377
• LogD (pH = 7.4): 2.0122788
• Log P: 2.0443826
• 摩尔折射率: 80.0614 cm^3
• 极化性: 28.448853 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.62
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 5