2-cyclopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazole

• ChemBase编号: 599897
• 分子式: C14H13F3N2
• 平均质量: 266.2616296
• 单一同位素质量: 266.10308309
• SMILES: n1(c(ncc1)C1CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1Cn1ccnc1C1CC1)(F)F
• InChI: InChI=1S/C14H13F3N2/c15-14(16,17)12-4-2-1-3-11(12)9-19-8-7-18-13(19)10-5-6-10/h1-4,7-8,10H,5-6,9H2
• InChIKey: RIAWJEQWYBWKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazole
• IUPAC传统名: 2-cyclopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}imidazole
• 别名: 2-cyclopropyl-1-[2-(trifluoromethyl)benzyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6323276
• LogD (pH = 7.4): 3.4503634
• Log P: 3.5836344
• 摩尔折射率: 66.3357 cm^3
• 极化性: 24.266401 Å^3
• 极化表面积: 17.82 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: 1
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.35
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4