4-fluoro-3-{3-methyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 487852
• 分子式: C11H13FN4O2S2
• 平均质量: 316.3749232
• 单一同位素质量: 316.0463959
• SMILES: n1(c(nc(n1)C)CSC)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CSCc1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C11H13FN4O2S2/c1-7-14-11(6-19-2)16(15-7)10-5-8(20(13,17)18)3-4-9(10)12/h3-5H,6H2,1-2H3,(H2,13,17,18)
• InChIKey: LEWWBPXZRRXTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{3-methyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{3-methyl-5-[(methylsulfanyl)methyl]-1,2,4-triazol-1-yl}benzenesulfonamide
• 别名: 4-fluoro-3-{3-methyl-5-[(methylthio)methyl]-1H-1,2,4-triazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.749151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4137672
• LogD (pH = 7.4): 1.4120368
• Log P: 1.413809
• 摩尔折射率: 77.5134 cm^3
• 极化性: 30.069115 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.28
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4