{4-[3-(3,4-Dichloro-phenyl)-4,5-dihydro-1H-pyrazol-4-yl]-phenyl}-dimethyl-amine | 858365-96-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: {4-[3-(3,4-Dichloro-phenyl)-4,5-dihydro-1H-pyrazol-4-yl]-phenyl}-dimethyl-amine
• CAS: 858365-96-5
• 化学式: C₁₇H₁₇Cl₂N₃
• 分子量: 334.248
• InChiKey: WEAUJFHHNLXUEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.15
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  27.63
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  {4-[3-(3,4-Dichloro-phenyl)-4,5-dihydro-1H-pyrazol-4-yl]-phenyl}-dimethyl-amine 、 4-氯苯磺酰氯 在 吡啶 、 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline 、 4-[(4R)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline
  参考文献：
  名称：

  Discovery of non-steroidal mifepristone mimetics: Pyrazoline-based PR antagonists

  摘要：

  Mifepristone is a non-selective antagonist of 3-oxosteroid receptors with both abortifacient and anti-endometriotic activities. Non-steroidal mimetics of mifepristone and progesterone are important templates for modulation of the progesterone receptor (PR). For our PR program, we sought an unexplored, synthetically accessible non-steroidal mimetic of mifepristone, suitable for parallel synthesis of analogues. Docking of compounds into a PR homology model identified 4-substituted pyrazolines, which, when synthesized and tested, exhibited functional antagonism of PR. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.001
• 作为产物：
  描述：

  1-(3,4-Dichloro-phenyl)-2-(4-dimethylamino-phenyl)-propenone 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 {4-[3-(3,4-Dichloro-phenyl)-4,5-dihydro-1H-pyrazol-4-yl]-phenyl}-dimethyl-amine
  参考文献：
  名称：

  Discovery of non-steroidal mifepristone mimetics: Pyrazoline-based PR antagonists

  摘要：

  Mifepristone is a non-selective antagonist of 3-oxosteroid receptors with both abortifacient and anti-endometriotic activities. Non-steroidal mimetics of mifepristone and progesterone are important templates for modulation of the progesterone receptor (PR). For our PR program, we sought an unexplored, synthetically accessible non-steroidal mimetic of mifepristone, suitable for parallel synthesis of analogues. Docking of compounds into a PR homology model identified 4-substituted pyrazolines, which, when synthesized and tested, exhibited functional antagonism of PR. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.001