5-异丙基-1,2,4-恶二唑-3-胺 | 868696-41-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-异丙基-1,2,4-恶二唑-3-胺
• 英文名称: 5-Isopropyl-1,2,4-oxadiazol-3-amine
• 英文别名: 5-propan-2-yl-1,2,4-oxadiazol-3-amine
• CAS: 868696-41-7
• 化学式: C₅H₉N₃O
• mdl: MFCD11847811
• 分子量: 127.146
• InChiKey: CVNFBRSKRMWWGV-UHFFFAOYSA-N

物化性质

• 沸点：
  236.4±23.0 °C(Predicted)
• 密度：
  1.145±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  9
• 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：
  64.9
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  5-异丙基-1,2,4-恶二唑-3-胺 、 9H-氧杂蒽-9-甲酰氯 在 吡啶 作用下， 生成
  参考文献：
  名称：

  9H-Xanthene-9-carboxylic acid [1,2,4]oxadiazol-3-yl- and (2H-tetrazol-5-yl)-amides as potent, orally available mGlu1 receptor enhancers

  摘要：

  Small molecule mGluR1 enhancers based on the lead compound (9H-xanthene-9-carbonyl)-carbamic acid butyl ester derived from random-screening hit diphenylacetyl-carbamic acid ethyl ester were designed and synthesized as useful pharmacological tools for the study of the physiological roles mediated by mGlu1 receptors. The synthesis and the structure-activity relationship of this new class of positive allosteric modulators of mGlu1 receptors will be discussed in detail. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.135
• 作为产物：
  描述：

  C₅H₈N₂O 在 吡啶 、 盐酸羟胺 作用下， 以 乙醇 为溶剂， 生成 5-异丙基-1,2,4-恶二唑-3-胺
  参考文献：
  名称：

  9H-Xanthene-9-carboxylic acid [1,2,4]oxadiazol-3-yl- and (2H-tetrazol-5-yl)-amides as potent, orally available mGlu1 receptor enhancers

  摘要：

  Small molecule mGluR1 enhancers based on the lead compound (9H-xanthene-9-carbonyl)-carbamic acid butyl ester derived from random-screening hit diphenylacetyl-carbamic acid ethyl ester were designed and synthesized as useful pharmacological tools for the study of the physiological roles mediated by mGlu1 receptors. The synthesis and the structure-activity relationship of this new class of positive allosteric modulators of mGlu1 receptors will be discussed in detail. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.135