3-{2-[(4-bromothiophen-2-yl)methylidene]hydrazin-1-yl}-6-chloropyridazine

• ChemBase编号: 78945
• 分子式: C9H6BrClN4S
• 平均质量: 317.59274
• 单一同位素质量: 315.91850689
• SMILES: n1nc(ccc1N/N=C/c1cc(cs1)Br)Cl
• Canonical SMILES: Brc1csc(c1)/C=N/Nc1ccc(nn1)Cl
• InChI: InChI=1S/C9H6BrClN4S/c10-6-3-7(16-5-6)4-12-14-9-2-1-8(11)13-15-9/h1-5H,(H,14,15)
• InChIKey: ICCHGXWEAMGRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-bromothiophen-2-yl)methylidene]hydrazin-1-yl}-6-chloropyridazine
• IUPAC传统名: 3-{2-[(4-bromothiophen-2-yl)methylidene]hydrazin-1-yl}-6-chloropyridazine
• 别名: 4-bromothiophene-2-carboxaldehyde 2-(6-chloropyridazin-3-yl)hydrazone

登记号

• MDL号: MFCD00105027
• PubChem SID: 162043708
• PubChem CID: 9582101

理论计算性质

• Acid pKa: 11.478142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7032971
• LogD (pH = 7.4): 3.7033741
• Log P: 3.7034838
• 摩尔折射率: 72.7784 cm^3
• 极化性: 25.473207 Å^3
• 极化表面积: 50.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true