3-chloro-6-{2-[(2-phenyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine

• ChemBase编号: 79423
• 分子式: C14H11ClN6
• 平均质量: 298.73034
• 单一同位素质量: 298.07337206
• SMILES: n1c(c2ccccc2)[nH]cc1/C=N/Nc1ccc(nn1)Cl
• Canonical SMILES: Clc1ccc(nn1)N/N=C/c1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C14H11ClN6/c15-12-6-7-13(21-19-12)20-17-9-11-8-16-14(18-11)10-4-2-1-3-5-10/h1-9H,(H,16,18)(H,20,21)
• InChIKey: YFPKKGPRVJWMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{2-[(2-phenyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{2-[(2-phenyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine
• 别名: 2-Phenyl-1H-imidazole-4-carboxaldehyde 4-(6-chloropyridazin-3-yl)hydrazone

登记号

• MDL号: MFCD00102603
• PubChem SID: 162044186
• PubChem CID: 44118879

理论计算性质

• Acid pKa: 10.729394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4984064
• LogD (pH = 7.4): 3.5986865
• Log P: 3.602693
• 摩尔折射率: 95.9369 cm^3
• 极化性: 30.85719 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true