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

• ChemBase编号: 417327
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: c1(c(=O)n(ccc1)CCCn1c(ncc1)C)C(F)(F)F
• Canonical SMILES: O=c1n(CCCn2ccnc2C)cccc1C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c1-10-17-5-9-18(10)7-3-8-19-6-2-4-11(12(19)20)13(14,15)16/h2,4-6,9H,3,7-8H2,1H3
• InChIKey: ILYOSURGZDVJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[3-(2-methylimidazol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): 0.077587806
• LogD (pH = 7.4): 0.84549415
• Log P: 1.090467
• 摩尔折射率: 69.4782 cm^3
• 极化性: 24.83283 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: 1.19
• LOG S: -2.3
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 5