1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(3-phenyl-1-(4-(pyridin-2-yl)benzyl)-1H-pyrazol-4-yl)prop-2-en-1-one | 1252045-70-7

• 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-(5-chloro-2-hydroxy-4-methylphenyl)-3-(3-phenyl-1-(4-(pyridin-2-yl)benzyl)-1H-pyrazol-4-yl)prop-2-en-1-one
• CAS: 1252045-70-7
• 化学式: C₃₁H₂₄ClN₃O₂
• 分子量: 506.003
• InChiKey: KNTOWVDWLHCXNZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.22
• 重原子数：
  37.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  68.01
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(3-phenyl-1-(4-(pyridin-2-yl)benzyl)-1H-pyrazol-4-yl)prop-2-en-1-one 在 碘 、 二甲基亚砜 作用下， 反应 0.05h， 以74%的产率得到
  参考文献：
  名称：

  Synthesis and antimicrobial screening of some chromones and thiazepines by conventional and microwave irradiation.

  摘要：

  Base catalyzed condensation of 1 with substituted o-hydroxy acetophenone gives 3-(1-4-(pyridin-2-yl)benzyl)-3-phenyl-1H-pyrazol-4-yl)-1-(2-hydroaryl)prop-2-en-1-one 2 on oxidative cyclization with DMSO-I-2 gives 2-(1-(4-(pyridine-2-yl)benzyl)-3-pheny]-1H-pyrazol-4-yl)-substituted-4H-chromon-4-one 3. Compound 2 on condensation with 2-aminothiophenol gives 2-(-2-(1-(4-(pyridine-2-yl)benzyl)-3-phenyl-1H-pyrazol-4-yl)-2,3-dihydrobenzo[1,4]thiazepin-4yl)substituted phenol 4. Compounds 3 and 4 are prepared by conventional and microwave irradiation and characterized by IR and H-1 NMR. These compounds were tested for their antimicrobial activities.

  DOI：

  10.1515/hc.2009.15.3.159
• 作为产物：
  描述：

  5'-氯-2'-羟基-4'-甲基苯乙酮 、 1-(4-(pyridine-2-yl)benzyl)-3-phenyl-1H-pyrazole-4-carbaldehyde 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以63%的产率得到1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(3-phenyl-1-(4-(pyridin-2-yl)benzyl)-1H-pyrazol-4-yl)prop-2-en-1-one
  参考文献：
  名称：

  Synthesis and antimicrobial screening of some chromones and thiazepines by conventional and microwave irradiation.

  摘要：

  Base catalyzed condensation of 1 with substituted o-hydroxy acetophenone gives 3-(1-4-(pyridin-2-yl)benzyl)-3-phenyl-1H-pyrazol-4-yl)-1-(2-hydroaryl)prop-2-en-1-one 2 on oxidative cyclization with DMSO-I-2 gives 2-(1-(4-(pyridine-2-yl)benzyl)-3-pheny]-1H-pyrazol-4-yl)-substituted-4H-chromon-4-one 3. Compound 2 on condensation with 2-aminothiophenol gives 2-(-2-(1-(4-(pyridine-2-yl)benzyl)-3-phenyl-1H-pyrazol-4-yl)-2,3-dihydrobenzo[1,4]thiazepin-4yl)substituted phenol 4. Compounds 3 and 4 are prepared by conventional and microwave irradiation and characterized by IR and H-1 NMR. These compounds were tested for their antimicrobial activities.

  DOI：

  10.1515/hc.2009.15.3.159