4-[2-(4-bromophenoxy)acetylamino]-2-phenethyl-1H-pyrazole-3-carboxylic acid methyl ester | 1452128-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[2-(4-bromophenoxy)acetylamino]-2-phenethyl-1H-pyrazole-3-carboxylic acid methyl ester
• 英文别名: Methyl 4-[[2-(4-bromophenoxy)acetyl]amino]-2-(2-phenylethyl)pyrazole-3-carboxylate；methyl 4-[[2-(4-bromophenoxy)acetyl]amino]-2-(2-phenylethyl)pyrazole-3-carboxylate
• CAS: 1452128-21-0
• 化学式: C₂₁H₂₀BrN₃O₄
• 分子量: 458.311
• InChiKey: ZNIKUZBKUYFKEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  29
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  82.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-硝基-1H-吡唑-3-甲酸甲酯 在 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 、 caesium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、344.75 kPa 条件下， 生成 4-[2-(4-bromophenoxy)acetylamino]-2-phenethyl-1H-pyrazole-3-carboxylic acid methyl ester
  参考文献：
  名称：

  The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method

  摘要：

  In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.018

文献信息

• The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method
  作者：Seo Hee Jung、Ji Hee Suh、Eun Hee Kim、Jun Tae Kim、Seung-Eun Yoo、Nam Sook Kang

  DOI：10.1016/j.bmcl.2013.07.018

  日期：2013.9

  In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.