1,3-diphenyl-4-(3-phenylpropionyl)-1,2-dihydropyrazol-5-one | 900810-59-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3-diphenyl-4-(3-phenylpropionyl)-1,2-dihydropyrazol-5-one
• CAS: 900810-59-5
• 化学式: C₂₄H₂₀N₂O₂
• 分子量: 368.435
• InChiKey: CRKSAWOSNVXKLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.65
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  54.86
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1,3-diphenyl-4-(3-phenylpropionyl)-1,2-dihydropyrazol-5-one 在 sodium hydride 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 1-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-diphenyl-1H-pyrazol-4-yl]-3-phenylpropan-1-one
  参考文献：
  名称：

  Synthesis of pyrazole-based hybrid molecules: Search for potent multidrug resistance modulators

  摘要：

  The hybrid molecules have been designed on the basis of the structural features of pyrazole-based drugs and MDR modulator propafenone. A simple synthetic strategy and solvent-based regio selectivity have been used for the synthesis of newly designed molecules and they are evaluated for their interactions with P-glycoprotein (P-gp). Some of the molecules show considerable interactions with P-gp and compounds 15, 28 and 40 could be the potential candidates for their use as MDR modulators. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.02.046
• 作为产物：
  描述：

  3-苯丙酰氯 、 1,3-Diphenyl-1H-pyrazol-5-ol 在 calcium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.0h， 以65%的产率得到1,3-diphenyl-4-(3-phenylpropionyl)-1,2-dihydropyrazol-5-one
  参考文献：
  名称：

  Synthesis of pyrazole-based hybrid molecules: Search for potent multidrug resistance modulators

  摘要：

  The hybrid molecules have been designed on the basis of the structural features of pyrazole-based drugs and MDR modulator propafenone. A simple synthetic strategy and solvent-based regio selectivity have been used for the synthesis of newly designed molecules and they are evaluated for their interactions with P-glycoprotein (P-gp). Some of the molecules show considerable interactions with P-gp and compounds 15, 28 and 40 could be the potential candidates for their use as MDR modulators. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.02.046