2-(2-butyl-1H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole

• ChemBase编号: 408635
• 分子式: C12H15F3N4
• 平均质量: 272.2695096
• 单一同位素质量: 272.12488116
• SMILES: c1(c2n(CC(F)(F)F)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CC(F)(F)F
• InChI: InChI=1S/C12H15F3N4/c1-2-3-4-10-17-7-9(18-10)11-16-5-6-19(11)8-12(13,14)15/h5-7H,2-4,8H2,1H3,(H,17,18)
• InChIKey: CDXLHNKOWAMLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-1H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole
• IUPAC传统名: 2-(2-butyl-1H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)imidazole
• 别名: 2'-butyl-1-(2,2,2-trifluoroethyl)-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.676206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6978765
• LogD (pH = 7.4): 3.0318542
• Log P: 3.0384367
• 摩尔折射率: 75.3136 cm^3
• 极化性: 24.405914 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.54
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6