Tert-butyl 4-[1-(3-chlorophenyl)-6-oxo-5-(5,6,7,8-tetrahydroquinolin-5-yloxy)pyridazin-4-yl]piperazine-1-carboxylate | 1417346-96-3

• 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-[1-(3-chlorophenyl)-6-oxo-5-(5,6,7,8-tetrahydroquinolin-5-yloxy)pyridazin-4-yl]piperazine-1-carboxylate
• 英文别名: tert-butyl 4-[1-(3-chlorophenyl)-6-oxo-5-(5,6,7,8-tetrahydroquinolin-5-yloxy)pyridazin-4-yl]piperazine-1-carboxylate
• CAS: 1417346-96-3
• 化学式: C₂₈H₃₂ClN₅O₄
• 分子量: 538.046
• InChiKey: ZFXDHGYOFGQKRD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  87.6
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Tert-butyl 4-[1-(3-chlorophenyl)-6-oxo-5-(5,6,7,8-tetrahydroquinolin-5-yloxy)pyridazin-4-yl]piperazine-1-carboxylate 在 盐酸 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 5-(4-Benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-(5,6,7,8-tetrahydroquinolin-5-yloxy)pyridazin-3-one
  参考文献：
  名称：

  The optimization of pyridazinone series of glucan synthase inhibitors

  摘要：

  A detailed structure-activity relationship study of a novel series of pyridazine-based small molecule glucan synthase inhibitors is described. The optimization of the PK profile of this series led to the discovery of compound 11g, which demonstrated in vivo potency ip in a lethal fungal infection model. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.091
• 作为产物：
  描述：

  4,5-dichloro-2-(3-chlorophenyl)-2H-pyridazin-3-one 在 sodium hexamethyldisilazane 、 三乙胺 作用下， 以 乙醇 为溶剂， 生成 Tert-butyl 4-[1-(3-chlorophenyl)-6-oxo-5-(5,6,7,8-tetrahydroquinolin-5-yloxy)pyridazin-4-yl]piperazine-1-carboxylate
  参考文献：
  名称：

  The optimization of pyridazinone series of glucan synthase inhibitors

  摘要：

  A detailed structure-activity relationship study of a novel series of pyridazine-based small molecule glucan synthase inhibitors is described. The optimization of the PK profile of this series led to the discovery of compound 11g, which demonstrated in vivo potency ip in a lethal fungal infection model. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.091