5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid | 861221-68-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• CAS: 861221-68-3
• 化学式: C₁₅H₁₃N₃O₂
• 分子量: 267.287
• InChiKey: IBIPQVATKYTAIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.71
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  67.49
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid 、 二乙胺 在 氯甲酸乙酯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 以35%的产率得到
  参考文献：
  名称：

  Insight into 2-phenylpyrazolo[1,5-a]pyrimidin-3-yl acetamides as peripheral benzodiazepine receptor ligands: Synthesis, biological evaluation and 3D-QSAR investigation

  摘要：

  The present paper reports the synthesis and binding studies of new 2-phenylpyrazolo[1,5-alpha]pyrimidin-3-yl acetamides as selective Peripheral Benzodiazepine Receptor (PBR) ligands. The variability of substituents at the 3-position was investigated and a 3D-QSAR model was proposed to evaluate the effect of different substitutions on the acetamide moiety. In addition, a subset of the novel compounds showing high affinity for PBR was tested for their ability to modulate the steroid biosynthesis in C6 glioma cells. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.05.015
• 作为产物：
  描述：

  5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide 在 硫酸 、 sodium nitrite 作用下， 反应 0.5h， 以27%的产率得到5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
  参考文献：
  名称：

  Insight into 2-phenylpyrazolo[1,5-a]pyrimidin-3-yl acetamides as peripheral benzodiazepine receptor ligands: Synthesis, biological evaluation and 3D-QSAR investigation

  摘要：

  The present paper reports the synthesis and binding studies of new 2-phenylpyrazolo[1,5-alpha]pyrimidin-3-yl acetamides as selective Peripheral Benzodiazepine Receptor (PBR) ligands. The variability of substituents at the 3-position was investigated and a 3D-QSAR model was proposed to evaluate the effect of different substitutions on the acetamide moiety. In addition, a subset of the novel compounds showing high affinity for PBR was tested for their ability to modulate the steroid biosynthesis in C6 glioma cells. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.05.015