tert-Butyl 4-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate | 1062070-07-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: tert-Butyl 4-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazine-1-carboxylate
• CAS: 1062070-07-8
• 化学式: C₁₉H₂₃ClN₄O₃
• 分子量: 390.87
• InChiKey: AJEBIRRZGZEXDF-UHFFFAOYSA-N

物化性质

• 沸点：
  480.3±55.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  65.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-Butyl 4-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate 在 盐酸 、 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  The synthesis and structure–activity relationship of pyridazinones as glucan synthase inhibitors

  摘要：

  A structure-activity relationship study of the lead 5-[4-(benzylsulfonyl) piperazin-1-yl]-4-morpholino-2- phenyl-pyridazin-3(2H)-one 1 has resulted in the identification of 2-(3,5-difluorophenyl)-4-(3-fluorocyclopentyloxy)- 5-[4-(isopropylsulfonyl) piperazin-1-yl]-pyridazin-3(2H)-one 11c as a beta- 1,3-glucan synthase inhibitor. Compound 11c exhibited significant efficacy in an in vivo mouse model of Candida glabrata infection. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.058
• 作为产物：
  描述：

  苯肼,盐酸盐 在 三乙胺 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 tert-Butyl 4-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  The synthesis and structure–activity relationship of pyridazinones as glucan synthase inhibitors

  摘要：

  A structure-activity relationship study of the lead 5-[4-(benzylsulfonyl) piperazin-1-yl]-4-morpholino-2- phenyl-pyridazin-3(2H)-one 1 has resulted in the identification of 2-(3,5-difluorophenyl)-4-(3-fluorocyclopentyloxy)- 5-[4-(isopropylsulfonyl) piperazin-1-yl]-pyridazin-3(2H)-one 11c as a beta- 1,3-glucan synthase inhibitor. Compound 11c exhibited significant efficacy in an in vivo mouse model of Candida glabrata infection. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.058