3-methyl-6-(3-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl}azetidin-1-yl)pyridazine | 1341223-02-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methyl-6-(3-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl}azetidin-1-yl)pyridazine
• 英文别名: 5-Methyl-3-[4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]methoxy]phenyl]-1,2,4-oxadiazole
• CAS: 1341223-02-6
• 化学式: C₁₈H₁₉N₅O₂
• 分子量: 337.381
• InChiKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  77.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-(5-甲基-1,2,4-噁二唑)苯酚 、 [1-(6-methylpyridazin-3-yl)azetidin-3-yl]methanol 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 以30.5%的产率得到3-methyl-6-(3-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl}azetidin-1-yl)pyridazine
  参考文献：
  名称：

  Effect of lipophilicity modulation on inhibition of human rhinovirus capsid binders

  摘要：

  To try and generate broad spectrum human rhinovirus VP1 inhibitors with more attractive physicochemical, DMPK and safety profiles, we explored the current SAR of known VP1 compounds. This lead to the identification of specific structural regions where reduction in polarity can be achieved, so guiding chemistry to analogues with significantly superior profiles to previously reported inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.083