2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}-N'-(thiophen-2-ylmethylidene)acetohydrazide

• ChemBase编号: 82669
• 分子式: C12H10Cl2N8OS
• 平均质量: 385.2318
• 单一同位素质量: 384.00753334
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)N/N=C/c2cccs2)nn1
• Canonical SMILES: O=C(Cn1nnc(n1)Cn1cnc(c1Cl)Cl)N/N=C/c1cccs1
• InChI: InChI=1S/C12H10Cl2N8OS/c13-11-12(14)21(7-15-11)5-9-17-20-22(19-9)6-10(23)18-16-4-8-2-1-3-24-8/h1-4,7H,5-6H2,(H,18,23)
• InChIKey: FLLOPFYFCBPERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}-N'-(thiophen-2-ylmethylidene)acetohydrazide
• IUPAC传统名: 2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}-N'-(thiophen-2-ylmethylidene)acetohydrazide
• 别名: N'1-(2-thienylmethylidene)-2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetraazol-2-yl}ethanohydrazide

登记号

• MDL号: MFCD00108982
• PubChem SID: 162069788
• PubChem CID: 9582232

理论计算性质

• Acid pKa: 11.597178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1138964
• LogD (pH = 7.4): 2.1153376
• Log P: 2.1153815
• 摩尔折射率: 103.7677 cm^3
• 极化性: 33.45804 Å^3
• 极化表面积: 102.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true