2-[1-(3,4-difluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 654165
• 分子式: C13H14F2N4O3S
• 平均质量: 344.3370664
• 单一同位素质量: 344.07546777
• SMILES: n1(c(nc(n1)CC(=O)N)CCS(=O)(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCS(=O)(=O)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H14F2N4O3S/c1-23(21,22)5-4-13-17-12(7-11(16)20)18-19(13)8-2-3-9(14)10(15)6-8/h2-3,6H,4-5,7H2,1H3,(H2,16,20)
• InChIKey: LSLRTKARFSTPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-difluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,4-difluorophenyl)-5-(2-methanesulfonylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(3,4-difluorophenyl)-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.104434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2312664
• LogD (pH = 7.4): 0.23127663
• Log P: 0.23127681
• 摩尔折射率: 79.8483 cm^3
• 极化性: 30.68052 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.73
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6