5-chloro-1-methyl-N'-phenyl-1H-pyrazole-3-carbohydrazide

• ChemBase编号: 81373
• 分子式: C11H11ClN4O
• 平均质量: 250.68424
• 单一同位素质量: 250.06213867
• SMILES: n1c(cc(n1C)Cl)C(=O)NNc1ccccc1
• Canonical SMILES: O=C(c1nn(c(c1)Cl)C)NNc1ccccc1
• InChI: InChI=1S/C11H11ClN4O/c1-16-10(12)7-9(15-16)11(17)14-13-8-5-3-2-4-6-8/h2-7,13H,1H3,(H,14,17)
• InChIKey: FXFQERDBOAROSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-N'-phenyl-1H-pyrazole-3-carbohydrazide
• IUPAC传统名: 5-chloro-1-methyl-N'-phenylpyrazole-3-carbohydrazide
• 别名: N'3-phenyl-5-chloro-1-methyl-1H-pyrazole-3-carbohydrazide

登记号

• MDL号: MFCD00106217
• PubChem SID: 162068492
• PubChem CID: 2777248

理论计算性质

• Acid pKa: 11.513284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.058854
• LogD (pH = 7.4): 2.0588253
• Log P: 2.0588548
• 摩尔折射率: 78.1543 cm^3
• 极化性: 24.427689 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true