3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 230242
• 分子式: C18H20N4O4S2
• 平均质量: 420.5058
• 单一同位素质量: 420.09259714
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C)OC
• InChI: InChI=1S/C18H20N4O4S2/c1-21(2)28(23,24)14-7-5-6-12(10-14)17-19-20-18(27)22(17)15-11-13(25-3)8-9-16(15)26-4/h5-11H,1-4H3,(H,20,27)
• InChIKey: JDGNCHYJHMZICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• 别名: 3-[4-(2,5-Dimethoxy-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-N,N-dimethyl-benzenesulfonamide

登记号

• MDL号: MFCD03476338
• PubChem SID: 164286152
• PubChem CID: 2346403

理论计算性质

• Acid pKa: 7.5320725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7497674
• LogD (pH = 7.4): 1.5226082
• Log P: 1.7537
• 摩尔折射率: 131.685 cm^3
• 极化性: 43.878407 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.882

产品相关信息

• 纯度: 95%