4-[(hydroxyimino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 82600
• 分子式: C12H13N3O2
• 平均质量: 231.25052
• 单一同位素质量: 231.10077667
• SMILES: n1(n(c2ccccc2)c(=O)c(c1C)/C=N/O)C
• Canonical SMILES: O/N=C/c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H13N3O2/c1-9-11(8-13-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-8,17H,1-2H3
• InChIKey: USGRDSGMDRNIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(hydroxyimino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[(hydroxyimino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehyde oxime

登记号

• CAS号: 89169-88-0
• MDL号: MFCD00085039
• PubChem SID: 162069719
• PubChem CID: 9582222

理论计算性质

• Acid pKa: 8.139548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6560437
• LogD (pH = 7.4): 0.5847208
• Log P: 0.65707844
• 摩尔折射率: 65.3874 cm^3
• 极化性: 24.164669 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true