N,N-diethyl-3-[4-(3-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase编号: 230306
• 分子式: C19H22N4O3S2
• 平均质量: 418.53298
• 单一同位素质量: 418.11333258
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)c1cc(OC)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1cccc(c1)OC)S)CC
• InChI: InChI=1S/C19H22N4O3S2/c1-4-22(5-2)28(24,25)17-11-6-8-14(12-17)18-20-21-19(27)23(18)15-9-7-10-16(13-15)26-3/h6-13H,4-5H2,1-3H3,(H,21,27)
• InChIKey: MEQAFQJTZKSKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[4-(3-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N,N-diethyl-3-[4-(3-methoxyphenyl)-5-sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: N,N-Diethyl-3-[5-mercapto-4-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonamide

登记号

• MDL号: MFCD03476321
• PubChem SID: 164286216
• PubChem CID: 2346387

理论计算性质

• Acid pKa: 7.503195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6871994
• LogD (pH = 7.4): 2.4484184
• Log P: 2.6914
• 摩尔折射率: 134.719 cm^3
• 极化性: 45.026684 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.963

产品相关信息

• 纯度: 95%