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

• ChemBase编号: 858961
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1n(ccn1)C(C)C
• Canonical SMILES: Cc1cc(cc(=O)n1Cc1nccn1C(C)C)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O/c1-9(2)19-5-4-18-12(19)8-20-10(3)6-11(7-13(20)21)14(15,16)17/h4-7,9H,8H2,1-3H3
• InChIKey: JVQLGKXUUVKUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-isopropyl-1H-imidazol-2-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): 0.7781151
• LogD (pH = 7.4): 1.5962898
• Log P: 1.7266276
• 摩尔折射率: 74.9341 cm^3
• 极化性: 26.636887 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: 2.44
• LOG S: -3.47
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4