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

• ChemBase编号: 315508
• 分子式: C16H15F3N4
• 平均质量: 320.3123096
• 单一同位素质量: 320.12488116
• SMILES: c1(c2n(ccn2)CC)n(Cc2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N4/c1-2-22-9-7-20-14(22)15-21-8-10-23(15)11-12-5-3-4-6-13(12)16(17,18)19/h3-10H,2,11H2,1H3
• InChIKey: RWOAGUXWHXKISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.57
• LOG S: -4.58
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 102.1629 cm^3
• 极化性: 29.56544 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4274049
• LogD (pH = 7.4): 3.543364
• Log P: 3.5451026