5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 522156
• 分子式: C11H12F3N5O2S
• 平均质量: 335.3054896
• 单一同位素质量: 335.06638031
• SMILES: c1(c2c(nc[nH]2)C(=O)O)n(nc(n1)CCSC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1[nH]cnc1C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C11H12F3N5O2S/c1-22-3-2-6-17-9(19(18-6)4-11(12,13)14)7-8(10(20)21)16-5-15-7/h5H,2-4H2,1H3,(H,15,16)(H,20,21)
• InChIKey: UGVXTAOHBYYWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-1H-imidazole-4-carboxylic acid
• 别名: 5-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9073973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46002856
• LogD (pH = 7.4): -1.6734729
• Log P: 0.74649125
• 摩尔折射率: 96.1093 cm^3
• 极化性: 27.37866 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.89
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7