ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]propanoate

• ChemBase编号: 79070
• 分子式: C9H11ClN4O2
• 平均质量: 242.66224
• 单一同位素质量: 242.05705329
• SMILES: N(=C(\C(=O)OCC)/C)/Nc1ccc(nn1)Cl
• Canonical SMILES: C/C(=N\Nc1ccc(nn1)Cl)/C(=O)OCC
• InChI: InChI=1S/C9H11ClN4O2/c1-3-16-9(15)6(2)11-13-8-5-4-7(10)12-14-8/h4-5H,3H2,1-2H3,(H,13,14)
• InChIKey: JOVFXFVDIBNVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]propanoate
• IUPAC传统名: ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]propanoate
• 别名: ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazono]propanoate

登记号

• MDL号: MFCD00117636
• PubChem SID: 162043833
• PubChem CID: 9582108

理论计算性质

• Acid pKa: 5.2863727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7298106
• LogD (pH = 7.4): 0.5467789
• Log P: 2.138011
• 摩尔折射率: 63.1311 cm^3
• 极化性: 22.45112 Å^3
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true