3-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 82667
• 分子式: C15H14Cl3N5O2S2
• 平均质量: 466.79296
• 单一同位素质量: 464.96544975
• SMILES: n1(c(nnc1SCCS(=O)(=O)c1ccc(cc1)Cl)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCSc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H14Cl3N5O2S2/c1-22-12(8-23-9-19-13(17)14(23)18)20-21-15(22)26-6-7-27(24,25)11-4-2-10(16)3-5-11/h2-5,9H,6-8H2,1H3
• InChIKey: VJTZIOJJYIISDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}-5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
• 别名: 3-({2-[(4-chlorophenyl)sulphonyl]ethyl}thio)-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole

登记号

• MDL号: MFCD00111605
• PubChem SID: 162069786
• PubChem CID: 2778919

理论计算性质

• Acid pKa: 19.217598
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.613612
• LogD (pH = 7.4): 2.6151483
• Log P: 2.615168
• 摩尔折射率: 111.425 cm^3
• 极化性: 42.649254 Å^3
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true