N-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

• ChemBase编号: 82176
• 分子式: C11H10ClN3O
• 平均质量: 235.6696
• 单一同位素质量: 235.05123964
• SMILES: n1(c2ccccc2)c(c(/C=N/O)c(n1)C)Cl
• Canonical SMILES: O/N=C/c1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C11H10ClN3O/c1-8-10(7-13-16)11(12)15(14-8)9-5-3-2-4-6-9/h2-7,16H,1H3
• InChIKey: FXCSSKUVKXTGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydroxylamine
• IUPAC传统名: N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
• 别名: 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde oxime

登记号

• MDL号: MFCD00226225
• PubChem SID: 162069295
• PubChem CID: 6483733

理论计算性质

• Acid pKa: 8.112548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2303343
• LogD (pH = 7.4): 2.1548665
• Log P: 2.231472
• 摩尔折射率: 64.2228 cm^3
• 极化性: 24.336704 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true