N-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

• ChemBase编号: 82619
• 分子式: C15H13Cl3N6OS
• 平均质量: 431.72732
• 单一同位素质量: 429.99371311
• SMILES: n1(c(nnc1SCC(=O)Nc1ccc(cc1)Cl)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H13Cl3N6OS/c1-23-11(6-24-8-19-13(17)14(24)18)21-22-15(23)26-7-12(25)20-10-4-2-9(16)3-5-10/h2-5,8H,6-7H2,1H3,(H,20,25)
• InChIKey: DDWJXUMDYHWXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
• IUPAC传统名: N-(4-chlorophenyl)-2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)acetamide
• 别名: N1-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide

登记号

• MDL号: MFCD00107867
• PubChem SID: 162069738
• PubChem CID: 2778846

理论计算性质

• Acid pKa: 13.5958185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.68004
• LogD (pH = 7.4): 2.6815665
• Log P: 2.681586
• 摩尔折射率: 108.1353 cm^3
• 极化性: 39.666275 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true