1-(2,3-Dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(2,3-Dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
• 英文别名: (E)-1-(2,3-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
• 化学式: C₁₁H₁₁Cl₂NO
• 分子量: 244.12
• InChiKey: ASPVWVLUKZKZFH-VOTSOKGWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  benzylhydrazine dihydrochloride 、 1-(2,3-Dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one 在 sodium acetate 作用下， 以 甲醇 、 水 为溶剂， 以46%的产率得到1-Benzyl-5-(2,3-dichlorophenyl)pyrazole
  参考文献：
  名称：

  Novel and potent 3-(2,3-dichlorophenyl)-4-(benzyl)-4H-1,2,4-triazole P2X7 antagonists

  摘要：

  Structure-activity relationship (SAR) studies were conducted around early tetrazole-based leads 3 and 4. Replacements for the tetrazole core were investigated and the pendant benzyl substitution was reoptimized with a triazole isostere. Triazole-based P2X(7) antagonists were identified with similar potency to the lead compound 4 but with improved physiochemical properties. Compound 12 was active in a rat model of neuropathic pain. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.075
• 作为产物：
  描述：

  2,3-二氯苯乙酮 、 N,N-二甲基甲酰胺二甲基缩醛 以90%的产率得到1-(2,3-Dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
  参考文献：
  名称：

  Novel and potent 3-(2,3-dichlorophenyl)-4-(benzyl)-4H-1,2,4-triazole P2X7 antagonists

  摘要：

  Structure-activity relationship (SAR) studies were conducted around early tetrazole-based leads 3 and 4. Replacements for the tetrazole core were investigated and the pendant benzyl substitution was reoptimized with a triazole isostere. Triazole-based P2X(7) antagonists were identified with similar potency to the lead compound 4 but with improved physiochemical properties. Compound 12 was active in a rat model of neuropathic pain. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.075