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

• ChemBase编号: 585931
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: c1(c(=O)n(Cc2n(cnc2)CC(C)C)ccc1)C(F)(F)F
• Canonical SMILES: CC(Cn1cncc1Cn1cccc(c1=O)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O/c1-10(2)7-20-9-18-6-11(20)8-19-5-3-4-12(13(19)21)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: HMSKGNQLPKHMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-isobutyl-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): 1.5204762
• LogD (pH = 7.4): 1.9623895
• Log P: 1.994499
• 摩尔折射率: 74.3174 cm^3
• 极化性: 26.63632 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: 1.79
• LOG S: -2.91
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 5