2-(4-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole

• ChemBase编号: 777310
• 分子式: C9H9F3N4
• 平均质量: 230.1897696
• 单一同位素质量: 230.07793097
• SMILES: c1(c2n(CC(F)(F)F)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC(F)(F)F
• InChI: InChI=1S/C9H9F3N4/c1-6-7(15-5-14-6)8-13-2-3-16(8)4-9(10,11)12/h2-3,5H,4H2,1H3,(H,14,15)
• InChIKey: BAYJSQSZOMMJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)imidazole
• 别名: 5'-methyl-1-(2,2,2-trifluoroethyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.179522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48168042
• LogD (pH = 7.4): 0.9780887
• Log P: 0.99121964
• 摩尔折射率: 61.885 cm^3
• 极化性: 18.979912 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.43
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3