3-{4-[2,6-bis(propan-2-yl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}-N,N-diethylbenzene-1-sulfonamide

• ChemBase编号: 230275
• 分子式: C24H32N4O2S2
• 平均质量: 472.66648
• 单一同位素质量: 472.19666828
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)c1c(C(C)C)cccc1C(C)C
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1c(cccc1C(C)C)C(C)C)S)CC
• InChI: InChI=1S/C24H32N4O2S2/c1-7-27(8-2)32(29,30)19-12-9-11-18(15-19)23-25-26-24(31)28(23)22-20(16(3)4)13-10-14-21(22)17(5)6/h9-17H,7-8H2,1-6H3,(H,26,31)
• InChIKey: UEJUNSSHLTYPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2,6-bis(propan-2-yl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}-N,N-diethylbenzene-1-sulfonamide
• IUPAC传统名: 3-[4-(2,6-diisopropylphenyl)-5-sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
• 别名: 3-[4-(2,6-Diisopropyl-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-N,N-diethyl-benzenesulfonamide

登记号

• MDL号: MFCD03479135
• PubChem SID: 164286185
• PubChem CID: 2645662

理论计算性质

• Acid pKa: 7.8007503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.329962
• LogD (pH = 7.4): 5.1915913
• Log P: 5.3321
• 摩尔折射率: 156.6374 cm^3
• 极化性: 53.407303 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.839

产品相关信息

• 纯度: 95%