2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-(thiophen-2-ylmethylidene)acetohydrazide

• ChemBase编号: 82654
• 分子式: C10H7BrCl2N4OS
• 平均质量: 382.06378
• 单一同位素质量: 379.89009922
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/c1cccs1
• Canonical SMILES: O=C(Cn1c(Br)nc(c1Cl)Cl)N/N=C/c1cccs1
• InChI: InChI=1S/C10H7BrCl2N4OS/c11-10-15-8(12)9(13)17(10)5-7(18)16-14-4-6-2-1-3-19-6/h1-4H,5H2,(H,16,18)
• InChIKey: IHVTYLSOGSJUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-(thiophen-2-ylmethylidene)acetohydrazide
• IUPAC传统名: 2-(2-bromo-4,5-dichloroimidazol-1-yl)-N'-(thiophen-2-ylmethylidene)acetohydrazide
• 别名: N'1-(2-thienylmethylidene)-2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

登记号

• MDL号: MFCD00174538
• PubChem SID: 162069773
• PubChem CID: 9582229

理论计算性质

• Acid pKa: 11.631241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0089576
• LogD (pH = 7.4): 3.0089443
• Log P: 3.008967
• 摩尔折射率: 80.1021 cm^3
• 极化性: 30.036566 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true