N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 460925
• 分子式: C15H16N4O2S3
• 平均质量: 380.50814
• 单一同位素质量: 380.04353877
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1sccc1)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H16N4O2S3/c1-11-6-3-4-7-12(11)19-13(17-18-15(19)22-2)10-16-24(20,21)14-8-5-9-23-14/h3-9,16H,10H2,1-2H3
• InChIKey: FWQKFAYPSUGBHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.775635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.175413
• LogD (pH = 7.4): 3.159799
• Log P: 3.1756315
• 摩尔折射率: 108.7559 cm^3
• 极化性: 38.62705 Å^3
• 极化表面积: 76.88 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.37
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4