2-异丙基-1,3,4-噁二唑 | 149324-24-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-异丙基-1,3,4-噁二唑
• 中文别名: 2-(1-甲基乙基)-1,3,4-恶二唑
• 英文名称: 2-(1-Methylethyl)-1,3,4-oxadiazole
• 英文别名: 5-(propan-2-yl)-1,3,4-oxadiazole；5-isopropyl-1,3,4a-oxadiazole；5-isopropyl-1,3,4-oxadiazole；5-isopropyl-1,3,4-oxadiazol；isopropyl-[1,3,4]oxadiazol；2-Isopropyl-1,3,4-oxadiazole；2-propan-2-yl-1,3,4-oxadiazole
• CAS: 149324-24-3
• 化学式: C₅H₈N₂O
• mdl: MFCD16877051
• 分子量: 112.131
• InChiKey: IYKCETRGBFKTRU-UHFFFAOYSA-N

物化性质

• 沸点：
  155℃
• 密度：
  1.031
• 闪点：
  46℃

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  2-异丙基-1,3,4-噁二唑 在 正丁基锂 、 溴 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.0h， 以86%的产率得到2-Bromo-5-(propan-2-yl)-1,3,4-oxadiazole
  参考文献：
  名称：

  화합물 및 이를 포함하는 유기 발광 소자

  摘要：

  本规范提供了化学式1的化合物以及包含它们的有机发光器件。

  公开号：

  KR20210004849A
• 作为产物：
  描述：

  异丁酸肼 、 原甲酸三甲酯 在 对甲苯磺酸 作用下， 生成 2-异丙基-1,3,4-噁二唑
  参考文献：
  名称：

  Development of Orally Active Nonpeptidic Inhibitors of Human Neutrophil Elastase

  摘要：

  5-Amino-2-phenylpyrimidin-6-ones, some of their desamino derivatives, and miscellaneous derivatives were synthesized and biologically evaluated on both in vitro activity and oral activity in an acute hemorrhagic assay. These compounds contained an alpha -keto-1,3,4-oxadiazole moiety to bind covalently to the Ser-195 hydroxy group of human neutrophil elastase (HNE). Among those tested, compounds 11a-c,e,i-1(F), 11d,e,k(H), ald,e,k(F), and ald,e(H) showed a good oral profile. RS-Mixture 3(H) was selected for clinical evaluation based on its oral potency, duration of action, enzyme selectivity, safety profile, and ease of synthesis. Structure-activity relationships (SARs) are discussed.

  DOI：

  10.1021/jm000410y

文献信息

• Keto-1,3,4-oxadiazoles as cathepsin K inhibitors
  作者：James T. Palmer、Bernard L. Hirschbein、Harry Cheung、John McCarter、James W. Janc、Z. Walter Yu、Gregg Wesolowski

  DOI：10.1016/j.bmcl.2006.03.001

  日期：2006.6

  We have prepared a series of cathepsin K inhibitors bearing the keto-1,3,4-oxadiazole warhead capable of forming a hemithioketal complex with the target enzyme. By modifying binding moieties at the P-1, P-2, and prime side positions of the inhibitors, we have achieved selectivity over cathepsins B, L, and S, and have achieved sub-nanomolar potency against cathepsin K. This series thus represents a promising chemotype that could be used in diseases implicated by imbalances in cathepsin K activity such as osteoporosis. (c) 2006 Elsevier Ltd. All rights reserved.