5-chloro-1,3-dimethyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-1H-pyrazole

• ChemBase编号: 81715
• 分子式: C12H13ClN4
• 平均质量: 248.71142
• 单一同位素质量: 248.08287412
• SMILES: n1(c(c(c(n1)C)/C=N/Nc1ccccc1)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/Nc1ccccc1)Cl)C
• InChI: InChI=1S/C12H13ClN4/c1-9-11(12(13)17(2)16-9)8-14-15-10-6-4-3-5-7-10/h3-8,15H,1-2H3
• InChIKey: WOUXDAWKRMLKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-1H-pyrazole
• IUPAC传统名: 5-chloro-1,3-dimethyl-4-[(2-phenylhydrazin-1-ylidene)methyl]pyrazole
• 别名: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxaldehyde 4-phenylhydrazone

登记号

• MDL号: MFCD00661968
• PubChem SID: 162068834
• PubChem CID: 9582185

理论计算性质

• Acid pKa: 16.248962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6660893
• LogD (pH = 7.4): 2.6779974
• Log P: 2.6788983
• 摩尔折射率: 82.6805 cm^3
• 极化性: 25.861382 Å^3
• 极化表面积: 42.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true