bis(5-methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one-3-yl)methane | 1522363-84-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: bis(5-methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one-3-yl)methane
• 英文别名: bis{5-methyl-3-oxo-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3a-yl}methane；3a,3a'-methylenebis(5-methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,5-c]pyridin-3-one)；3a,3a'-Methylenebis(5-methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2h-pyrazolo[4,3-c]pyridin-3-one)；5-methyl-3a-[(5-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3a-yl)methyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
• CAS: 1522363-84-3
• 化学式: C₂₇H₃₀N₆O₂
• 分子量: 470.574
• InChiKey: HZFZOLLLJXGHBB-UHFFFAOYSA-N

物化性质

• 沸点：
  663.9±55.0 °C(predicted)
• 密度：
  1.33±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  71.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one 以 乙醇 为溶剂， 反应 48.0h， 以1.31 g的产率得到bis(5-methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one-3-yl)methane
  参考文献：
  名称：

  Aza杂环的互变异构体：V. 5-甲基-2-苯基-3,3a，4,5,6,7-六氢-2 H-吡唑并-[4,3-c]吡啶-的自发转化产物的结构晶体和溶液三合一

  摘要：

  5-甲基-2-苯基-3,3a，4,5,6,7-六氢-2 H-吡唑并[4,3 - c ]吡啶-3-一以两性离子的形式存在，质子位于氮原子上哌啶环和负电荷在吡唑酸酯片段上离域。该化合物在晶体中稳定，但在溶液中可用。其色谱纯化和尝试通过在乙醇或苯中加热使苯肼与1-甲基-4-氧代哌啶-3-羧酸烷基酯缩合重结晶或合成，从而形成复杂的产物混合物。在这些产品中，我们分离并鉴定了3a，3a'-亚甲基双（5-甲基-2-苯基-3,3a，4,5,6,7-六氢-2 H-吡唑并[4,3- c] pyridin-3-one），1-甲基-3-（2-phenylhydrazinylidene）pyrrolidin-2-one和5-methyl-2-phenyl-3,5,6,7-tetrahydro-2 H -pyrazolo [4 ，3- c ]吡啶。3-（2-苯基肼基亚甲基）-4,5-二氢-3 H-吡咯-2-羧酸酯和3a，5-二甲基-2-苯基-3

  DOI：

  10.1134/s1070363214060188

文献信息

• Tautomerism of Aza cycles: IV. Tautomeric structure of 4,5-dihydropyrazol-5-one annelated on bond C3-C4 with piperidine cycle, and its three hydrochlorides
  作者：B. I. Buzykin、A. T. Gubaidullin、V. N. Nabiullin、A. F. Saifina

  DOI：10.1134/s1070363214030219

  日期：2014.3

  5-Methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one has been synthesized and shown to exist in crystal as zwitterionic structure with the proton localized on the nitrogen atom in the piperidine ring and negative charge delocalized over the pyrazololate fragment. The structure of 2: 1, 1: 2, and 2: 3 hydrochlorides derived from the title compound has been determined by X-ray analysis.
• Unusual structure and reactions of 1-phenlpyrazol-5-one annulated with 1-methylpiperidine. A rare case of auto-alkylation
  作者：B. I. Buzykin、V. N. Nabiullin、A. T. Gubaidullin、S. V. Kharlamov

  DOI：10.1134/s1070363213110212

  日期：2013.11

  The interaction of 1-alkyl-3-alkoxycarbonylpyperidin-4-ones with phenylhydrazine has led to 5-alkyl-2-phenyl-3,3a, 4,5,6,7-hexahydro-2H-pyrazolo-[4,3-c]pyridin-3-ones. The prepared compounds are unstable and undergo a series of uncommon transformations; their mechanisms have been suggested basing on the structural analysis of the product mixtures.