1,5-dimethyl-4-(methylamino)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 173248
• 分子式: C12H15N3O
• 平均质量: 217.267
• 单一同位素质量: 217.12151212
• SMILES: c1(=O)c(c(n(n1c1ccccc1)C)C)NC
• Canonical SMILES: CNc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3
• InChIKey: JILCEWWZTBBOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-(methylamino)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: noramidopyrine
• 别名: 1,2-Dihydro-1,5-dimethyl-4-(methylamino)-2-phenyl-3H-pyrazol-3-one; 4-Methylaminophenazone; 4-Monomethylaminoantipyrine; N-Methyl-4-aminoantipyrine; Noramidopyrine; Noraminopyrine; 4-Methylamino Antipyrine

登记号

• CAS号: 519-98-2
• PubChem SID: 164229158
• PubChem CID: 10618

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76752204
• LogD (pH = 7.4): 0.76754665
• Log P: 0.76754695
• 摩尔折射率: 64.8163 cm^3
• 极化性: 23.869734 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Orange Low Melting Waxy Solid
• 熔点: 50-53°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M285600

A metabolite of Dipyrone, a nonsteroidal anti-inflammatory drug.

参考文献

• Kujubu, D., et al.: J. Biol. Chem., 266, 12866 (1991)
• Campos, C., et al.: Eur. J. Pharm., 378, 339 (1991)
• Michaux, C., et al.: Eur. J. Med. Chem., 40, 1316 (1991)