6-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 402394
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: c1(C(F)(F)F)cc(=O)n(c(c1)C)CCCn1c(ncc1)C
• Canonical SMILES: Cc1cc(cc(=O)n1CCCn1ccnc1C)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O/c1-10-8-12(14(15,16)17)9-13(21)20(10)6-3-5-19-7-4-18-11(19)2/h4,7-9H,3,5-6H2,1-2H3
• InChIKey: FBMWZDMAKSAWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[3-(2-methylimidazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): 0.1274713
• LogD (pH = 7.4): 0.89537764
• Log P: 1.1403505
• 摩尔折射率: 75.2222 cm^3
• 极化性: 26.641687 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: 1.91
• LOG S: -3.01
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 5