5-methyl-2-phenyl-4-propyl-1,2-dihydro-pyrazol-3-one | 152494-55-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-methyl-2-phenyl-4-propyl-1,2-dihydro-pyrazol-3-one
• 英文别名: 5-Methyl-2-phenyl-4-propyl-1,2-dihydro-pyrazol-3-on；3-Methyl-1-phenyl-4-propylpyrazolin-5-one；5-methyl-2-phenyl-4-propyl-1H-pyrazol-3-one
• CAS: 152494-55-8
• 化学式: C₁₃H₁₆N₂O
• 分子量: 216.283
• InChiKey: VPDQWBFQUBGZQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-methyl-2-phenyl-4-propyl-1,2-dihydro-pyrazol-3-one 在 氧气 作用下， 生成 4-hydroxy-5-methyl-2-phenyl-4-propyl-2,4-dihydro-pyrazol-3-one
  参考文献：
  名称：

  Veibel; Linholt, Acta Chemica Scandinavica (1947), 1954, vol. 8, p. 1007,1008,1012

  摘要：

  DOI：
• 作为产物：
  描述：

  苯肼 、 2-丙基乙酰乙酸乙酯 生成 5-methyl-2-phenyl-4-propyl-1,2-dihydro-pyrazol-3-one
  参考文献：
  名称：

  v. Auwers; Dersch, Justus Liebigs Annalen der Chemie, 1928, vol. 462, p. 117

  摘要：

  DOI：

文献信息

• Veibel; Linholt, Acta Chemica Scandinavica (1947), 1954, vol. 8, p. 1383,1385, 1386
  作者：Veibel、Linholt

  DOI：——

  日期：——
• Radikalreaktionen an N-Heterocyclen. XI [1] Reaktionen von 3-Methyl-pyrazolin-5-onen mit Phenoxyl-Radikalen
  作者：Manfred Schulz、Michael Meske

  DOI：10.1002/prac.19933350706

  日期：——

  Pyrazolin-5-ones (3a-4) were oxidized with 2,4,6-trisubstituted phenoxy radicals (2a-d) to the corresponding radicals (4a-i), which dimerised or combined with phenoxy radical (2a) depending on the R1- and R4-substituents in (3). In the case of 3-methyl-1-phenyl-pyrazolin-5-one (3f) the primary radical combination products were not found, but the corresponding quinone methide (17) and the o-phenol derivative (18) were isolated. Products and yields have been investigated as a function of mol ratio substrate: oxidant and solvent. The radical combination products (7-10) could de-tertbutylated in the presence of aluminium chloride or in the presence of trifluoroarcetic acid, forming heterocyclic substituted phenols (21) and (22).
• Sawa, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1937, vol. 57, p. 953,958; dtsch. Ref. S. 269
  作者：Sawa

  DOI：——

  日期：——
• DE558473
  申请人：——

  公开号：——

  公开（公告）日：——