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

• ChemBase编号: 519520
• 分子式: C9H10F3N5
• 平均质量: 245.2044096
• 单一同位素质量: 245.08883001
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nn(c(n1)c1[nH]cnc1C)CC(F)(F)F
• InChI: InChI=1S/C9H10F3N5/c1-5-7(14-4-13-5)8-15-6(2)16-17(8)3-9(10,11)12/h4H,3H2,1-2H3,(H,13,14)
• InChIKey: JMJUUNLEPPPHAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.849031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80138177
• LogD (pH = 7.4): 1.0692478
• Log P: 1.0742753
• 摩尔折射率: 76.7354 cm^3
• 极化性: 19.927834 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3