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

• ChemBase编号: 322222
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: n1n(c(nc1c1cnccc1)CSC)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CSCc1nc(nn1c1ccc(cc1)S(=O)(=O)N)c1cccnc1
• InChI: InChI=1S/C15H15N5O2S2/c1-23-10-14-18-15(11-3-2-8-17-9-11)19-20(14)12-4-6-13(7-5-12)24(16,21)22/h2-9H,10H2,1H3,(H2,16,21,22)
• InChIKey: UPOULDRNOMZGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.666109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8697051
• LogD (pH = 7.4): 1.8761106
• Log P: 1.8764107
• 摩尔折射率: 105.9268 cm^3
• 极化性: 37.923836 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5