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

• ChemBase编号: 795418
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: c1(c(=O)n(Cc2n(ccn2)C(C)C)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nccn1C(C)C
• InChI: InChI=1S/C13H14F3N3O/c1-9(2)19-7-5-17-11(19)8-18-6-3-4-10(12(18)20)13(14,15)16/h3-7,9H,8H2,1-2H3
• InChIKey: ZACNIOORDYPSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-isopropyl-1H-imidazol-2-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): 0.7281809
• LogD (pH = 7.4): 1.546354
• Log P: 1.6767441
• 摩尔折射率: 69.1901 cm^3
• 极化性: 24.828074 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: 1.75
• LOG S: -2.77
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4