4-{3-ethyl-5-[(pyridin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 821539
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: c1(n(nc(n1)CC)c1ccc(S(=O)(=O)N)cc1)CSc1ncccc1
• Canonical SMILES: CCc1nn(c(n1)CSc1ccccn1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N5O2S2/c1-2-14-19-15(11-24-16-5-3-4-10-18-16)21(20-14)12-6-8-13(9-7-12)25(17,22)23/h3-10H,2,11H2,1H3,(H2,17,22,23)
• InChIKey: ZIERPNNYLKAWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.673293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7512949
• LogD (pH = 7.4): 2.754063
• Log P: 2.7543125
• 摩尔折射率: 100.0057 cm^3
• 极化性: 39.00771 Å^3
• 极化表面积: 103.76 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: 1.67
• LOG S: -3.36
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 6