benzyl 3-(2-isopropylhydrazono)propylcarbamate | 956316-85-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzyl 3-(2-isopropylhydrazono)propylcarbamate
• 英文别名: benzyl N-[3-(propan-2-ylhydrazinylidene)propyl]carbamate
• CAS: 956316-85-1
• 化学式: C₁₄H₂₁N₃O₂
• 分子量: 263.34
• InChiKey: JVAFWKCKPQHIFL-UHFFFAOYSA-N

物化性质

• 沸点：
  437.9±34.0 °C(Predicted)
• 密度：
  1.07±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  19
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  62.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  benzyl 3-(2-isopropylhydrazono)propylcarbamate 在 盐酸 、 水 、 三乙胺 作用下， 反应 20.0h， 生成 3-(4-fluorophenyl)-2-isopropyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepine
  参考文献：
  名称：

  Convergent Synthesis of a 5HT₇/5HT₂ Dual Antagonist

  摘要：

  The development of an efficient and convergent route to 3-(4-fluorophenyl)-2-isopropyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepine (1), a potent 5HT(7)/5HT(2) dual antagonist, is described. Significant features of this route are: (a) a regioselective construction of a tetra-substituted pyrazole 6a by reacting an N-monosubstituted hydrazone 4a with an elaborated nitroolefin 5b and (b) a unique Pd-catalyzed hydrogenation method that carries out the four-step, ring-closing reductive amination sequence in a notable one-pot operation to provide 1 in excellent overall yields.

  DOI：

  10.1021/op2001194
• 作为产物：
  描述：

  N-苄氧羰基-3-氨基丙醛 、 异丙基肼盐酸盐 在 三乙胺 作用下， 以 异丙醇 为溶剂， 生成 benzyl 3-(2-isopropylhydrazono)propylcarbamate
  参考文献：
  名称：

  Convergent Synthesis of a 5HT₇/5HT₂ Dual Antagonist

  摘要：

  The development of an efficient and convergent route to 3-(4-fluorophenyl)-2-isopropyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepine (1), a potent 5HT(7)/5HT(2) dual antagonist, is described. Significant features of this route are: (a) a regioselective construction of a tetra-substituted pyrazole 6a by reacting an N-monosubstituted hydrazone 4a with an elaborated nitroolefin 5b and (b) a unique Pd-catalyzed hydrogenation method that carries out the four-step, ring-closing reductive amination sequence in a notable one-pot operation to provide 1 in excellent overall yields.

  DOI：

  10.1021/op2001194

文献信息

• METHODS FOR THE PREPARATION OF PYRAZOLE-CONTAINING COMPOUNDS
  申请人：Deng Xiaohu

  公开号：US20070260057A1

  公开（公告）日：2007-11-08

  The present invention is directed to novel processes for the preparation of fused pyrazole compounds, useful for the treatment of disorders and conditions mediated by serotonin receptor activity.

  本发明涉及一种制备融合吡唑化合物的新工艺，该化合物可用于治疗由于血清素受体活性介导的各种疾病和症状。
• Methods for the preparation of pyrazole-containing compounds
  申请人：Janssen Pharmaceutica NV

  公开号：US07915404B2

  公开（公告）日：2011-03-29

  The present invention is directed to novel processes for the preparation of fused pyrazole compounds, useful for the treatment of disorders and conditions mediated by serotonin receptor activity.

  本发明涉及一种新型的熔合吡唑化合物制备方法，可用于治疗由5-羟色胺受体活性介导的疾病和病症。