4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}benzonitrile

• ChemBase编号: 78946
• 分子式: C12H8ClN5
• 平均质量: 257.67842
• 单一同位素质量: 257.04682296
• SMILES: n1c(ccc(n1)Cl)N/N=C/c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)/C=N/Nc1ccc(nn1)Cl
• InChI: InChI=1S/C12H8ClN5/c13-11-5-6-12(18-16-11)17-15-8-10-3-1-9(7-14)2-4-10/h1-6,8H,(H,17,18)
• InChIKey: LQJRPSJQJJNRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}benzonitrile
• IUPAC传统名: 4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}benzonitrile
• 别名: 4-[2-(6-chloropyridazin-3-yl)carbohydrazonoyl]benzonitrile

登记号

• MDL号: MFCD00105028
• PubChem SID: 162043709
• PubChem CID: 9582102

理论计算性质

• Acid pKa: 12.717265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8747814
• LogD (pH = 7.4): 2.877051
• Log P: 2.877946
• 摩尔折射率: 73.9873 cm^3
• 极化性: 25.62072 Å^3
• 极化表面积: 73.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true