3,7-dinitropyrazolo<5,1-c><1,2,4>benzotriazine 5-oxide | 177158-75-7

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 3,7-dinitropyrazolo<5,1-c><1,2,4>benzotriazine 5-oxide
• 英文别名: 3,7-dinitropyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide；3,7-Dinitro-5-oxido-pyrazolo[5,1-c][1,2,4]benzotriazin-5-ium；3,7-dinitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
• CAS: 177158-75-7
• 化学式: C₉H₄N₆O₅
• 分子量: 276.168
• InChiKey: BPLSARULCRVGMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  147
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3,7-dinitropyrazolo<5,1-c><1,2,4>benzotriazine 5-oxide 在 亚磷酸三乙酯 作用下， 以 甲苯 为溶剂， 以60%的产率得到3,7-dinitropyrazolo[5,1-c][1,2,4]benzotriazine
  参考文献：
  名称：

  Costanzo; Ciciani; Guerrini, Medicinal Chemistry Research, 1999, vol. 9, # 4, p. 223 - 238

  摘要：

  DOI：
• 作为产物：
  描述：

  pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide 在 硫酸 、 硝酸 作用下， 反应 2.0h， 以80%的产率得到3,7-dinitropyrazolo<5,1-c><1,2,4>benzotriazine 5-oxide
  参考文献：
  名称：

  Benzodiazepine receptor ligands. Synthesis and pharmacological evaluation of 3-, 7- and 8-substituted [5,1-c][1,2,4]benzotriazines and 5-oxide derivatives. Part I

  摘要：

  A new series of 3-, 7- and 8-substituted pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxides and a series of pyrazolo[5,1-c][1,2,4]benzotriazines were synthesized and their benzodiazepine receptor affinities were evaluated in vitro. A study of structure-affinity relationships within the series is briefly discussed, considering the role of various substituents at the 3-, 7- and 8-positions and the role of N-5-oxide. Compounds 1b, 1c, 1cR, 4c, 4cR, 9d, 12d and 12dR were evaluated in vivo for their anticonvulsant effects.

  DOI：

  10.1016/0223-5234(96)80363-1

文献信息

• Costanzo; Ciciani; Guerrini, Medicinal Chemistry Research, 1999, vol. 9, # 4, p. 223 - 238
  作者：Costanzo、Ciciani、Guerrini、Bruni、Selleri、Donato、Sacco、Musiu、Milia、Longu、Minnei、La Colla

  DOI：——

  日期：——
• Benzodiazepine receptor ligands. Synthesis and pharmacological evaluation of 3-, 7- and 8-substituted [5,1-c][1,2,4]benzotriazines and 5-oxide derivatives. Part I
  作者：G Guerrini、A Costanzo、F Bruni、S Selleri、L Casilli、L Giusti、C Martini、A Lucacchini、P Malmberg Aiello、A Ipponi

  DOI：10.1016/0223-5234(96)80363-1

  日期：1996.1

  A new series of 3-, 7- and 8-substituted pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxides and a series of pyrazolo[5,1-c][1,2,4]benzotriazines were synthesized and their benzodiazepine receptor affinities were evaluated in vitro. A study of structure-affinity relationships within the series is briefly discussed, considering the role of various substituents at the 3-, 7- and 8-positions and the role of N-5-oxide. Compounds 1b, 1c, 1cR, 4c, 4cR, 9d, 12d and 12dR were evaluated in vivo for their anticonvulsant effects.