1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase编号: 575339
• 分子式: C16H15F3N4
• 平均质量: 320.3123096
• 单一同位素质量: 320.12488116
• SMILES: c1(n(ccn1)CCn1c(ncc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nccn1CCn1ccnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4/c1-12-20-6-8-22(12)10-11-23-9-7-21-15(23)13-2-4-14(5-3-13)16(17,18)19/h2-9H,10-11H2,1H3
• InChIKey: WVKVOUJGDMMGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[2-(2-methylimidazol-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]imidazole
• 别名: 2-methyl-1-(2-{2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-imidazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.61
• 极化表面积: 35.64 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4097083
• LogD (pH = 7.4): 2.7496347
• Log P: 3.0110621
• 摩尔折射率: 91.366 cm^3
• 极化性: 30.116869 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5