1-[5-(Cyclopropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one | 726163-73-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[5-(Cyclopropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
• CAS: 726163-73-1
• 化学式: C₈H₁₁N₃OS
• 分子量: 197.261
• InChiKey: QFZLBZHMGDPOFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-[5-(Cyclopropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 0.5h， 生成 1-(5-cyclopropylamino-1,2,4-thiadiazol-3-yl)propan-2-ol
  参考文献：
  名称：

  Novel 1,2,4-Thiadiazole Derivatives as Potent Neuroprotectors: Approach to Creation of Bioavailable Drugs

  摘要：

  Novel 1,2,4-thiadiazole derivatives as potent neuroprotectors were synthesized and identified. Their ability to inhibit the glutamate stimulated Ca uptake was measured. Permeation experiments on the phospholipid membranes were conducted, and the apparent permeability coefficients were obtained. The partition coefficients in n-octanol/buffer (pH 7.4) and n-hexane/buffer (pH 7.4) immiscible phases (as model systems for characterizing gastrointestinal tract membranes and BBB) were determined. A classification of the studied compounds from the standpoint of "permeability-activity" properties was proposed.

  DOI：

  10.1021/mp300011r
• 作为产物：
  描述：

  3-氨基-5-甲基异恶唑 、 异硫氰酸环丙酯 以 乙腈 为溶剂， 生成 1-[5-(Cyclopropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
  参考文献：
  名称：

  Towards the rational design of novel drugs based on solubility, partitioning/distribution, biomimetic permeability and biological activity exemplified by 1,2,4-thiadiazole derivatives

  摘要：

  合成了新型1,2,4-噻二唑衍生物，作为有效的神经保护剂，并研究了它们的溶解度、分配系数、渗透性和生物学性质。

  DOI：

  10.1039/c6md00545d