1-ethenyl-6-(4-fluorophenyl)-3,4,9,9a-methyl-6H-naphtho<2,3-c>pyrazole | 81059-96-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-ethenyl-6-(4-fluorophenyl)-3,4,9,9a-methyl-6H-naphtho<2,3-c>pyrazole
• 英文别名: 5-ethenyl-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazole
• CAS: 81059-96-3
• 化学式: C₂₀H₁₉FN₂
• 分子量: 306.383
• InChiKey: RXNFQHKNQKWLLU-UHFFFAOYSA-N

物化性质

• 沸点：
  433.6±45.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  17.82
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-ethenyl-6-(4-fluorophenyl)-3,4,9,9a-methyl-6H-naphtho<2,3-c>pyrazole 在 sodium hydride 作用下， 以 甲苯 为溶剂， 反应 26.0h， 生成
  参考文献：
  名称：

  Non-steroidal glucocorticoid-like substances: receptor binding and in vivo activity

  摘要：

  Compounds of general structure I, prepared by a Diels-Alder reaction with diene 3, are relatives of the known potent glucocorticoid II but possess a markedly modified C- and D-ring environment. Despite these structural changes, 4, 5, 9, 10, 12a, 13, and 14 bound to the glucocorticoid receptor with an affinity which approximated that of the reference standard, 6-alpha-methylprednisolone. Four of these compounds not only exhibited antiinflammatory activity in the alpha-tocopherol pouch test but also exhibited marked adrenal suppression and other typical glucocorticoid properties at doses in the same range as the effective antiinflammatory doses.

  DOI：

  10.1021/jm00074a008
• 作为产物：
  描述：

  5-ethenyl-4,4a,7,8-tetrahydro-4a-methyl-2(3H)-naphthalenone 在 sodium methylate 、 sodium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 0.5h， 生成 1-ethenyl-6-(4-fluorophenyl)-3,4,9,9a-methyl-6H-naphtho<2,3-c>pyrazole
  参考文献：
  名称：

  Non-steroidal glucocorticoid-like substances: receptor binding and in vivo activity

  摘要：

  Compounds of general structure I, prepared by a Diels-Alder reaction with diene 3, are relatives of the known potent glucocorticoid II but possess a markedly modified C- and D-ring environment. Despite these structural changes, 4, 5, 9, 10, 12a, 13, and 14 bound to the glucocorticoid receptor with an affinity which approximated that of the reference standard, 6-alpha-methylprednisolone. Four of these compounds not only exhibited antiinflammatory activity in the alpha-tocopherol pouch test but also exhibited marked adrenal suppression and other typical glucocorticoid properties at doses in the same range as the effective antiinflammatory doses.

  DOI：

  10.1021/jm00074a008

文献信息

• BELL, M. R.;HERRMANN, J. L. ,, JR
  作者：BELL, M. R.、HERRMANN, J. L. ,, JR

  DOI：——

  日期：——
• BELL, M. R.;HERRMANN, J. L.
  作者：BELL, M. R.、HERRMANN, J. L.

  DOI：——

  日期：——
• BELL, M. R.
  作者：BELL, M. R.

  DOI：——

  日期：——
• ——
  作者：BEIL M. R.

  DOI：——

  日期：——