1-[5-(3-methylthiophenylamino)-1,2,4-thiadiazol-3-yl]-propan-2-ol | 1361124-46-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1-[5-(3-methylthiophenylamino)-1,2,4-thiadiazol-3-yl]-propan-2-ol
• 英文别名: 1-[5-(3-Methylsulfanylanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol
• CAS: 1361124-46-0
• 化学式: C₁₂H₁₅N₃OS₂
• 分子量: 281.403
• InChiKey: BJYAMLAURSQGIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-甲基-3-异噁唑基异硫氰酸 在 sodium tetrahydroborate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 0.5h， 生成 1-[5-(3-methylthiophenylamino)-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