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

• ChemBase编号: 556877
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(c(=O)n(Cc2n(cnc2)C2CCCCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)14-7-4-8-21(15(14)23)10-13-9-20-11-22(13)12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2
• InChIKey: OBQALPXQGVEGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-cyclohexyl-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): 2.0810816
• LogD (pH = 7.4): 2.51914
• Log P: 2.5494664
• 摩尔折射率: 81.5874 cm^3
• 极化性: 29.56372 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: -3.66
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4