1-(2H3)methyl-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 169369
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1cc(ccc1)n1c(=O)c(c(n1C)C)C=O
• Canonical SMILES: O=Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: QFYZFYDOEJZMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-(^2H₃)methyl-5-methyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
• 别名: 2,3-Dihydro-1-(methyl-d3)-5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxaldehyde; Antipyraldehyde-d3; 2-(Methyl-d3)-3-methyl-4-formyl-1-phenyl-5-pyrazolone; 1-(Methyl-d3)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehyde; 2-(Methyl-d3)-3-methyl-5-oxo-1-phenyl-3-pyrazoline-4-carboxaldehyde; 4-Antipyrinecarboxaldehyde-d3; 4-Formyl-2-(methyl-d3)-3-methyl-1-phenyl-3-pyrazolin-5-one; 4-Formyl-2-(methyl-d3)-3-methyl-1-phenyl-3-pyrazoline-5-one; NSC 60408-d3; 4-Formyl Antipyrine-d3

登记号

• PubChem SID: 162263501
• PubChem CID: 71316934

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6475986
• LogD (pH = 7.4): 0.6475987
• Log P: 0.6475987
• 摩尔折射率: 61.5657 cm^3
• 极化性: 22.812605 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F696852

A labelled derivative of the analgesic drug Antipyrene (A697500) with antiviral activity.

参考文献

• Evstropov, A.N. et al.: Khim.-Farmat. Zhur., 26, 50 (1992)
• Venkatasubban, K.S. et al.: Spec. Lett., 30, 1685 (1992)