4-(2-bromoacetylamino)-1-phenethyl-1H-pyrazole-3-carboxylic acid methyl ester | 1021498-07-6

• 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-bromoacetylamino)-1-phenethyl-1H-pyrazole-3-carboxylic acid methyl ester
• 英文别名: Methyl 4-[(2-bromoacetyl)amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
• CAS: 1021498-07-6
• 化学式: C₁₅H₁₆BrN₃O₃
• 分子量: 366.214
• InChiKey: HPWZRGUBDGUMGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  73.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(2-bromoacetylamino)-1-phenethyl-1H-pyrazole-3-carboxylic acid methyl ester 在 sodium hydroxide 、 水 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 2.0h， 生成 4-[[2-(4-溴苯基硫基)乙酰基]氨基]-1-苯乙基-1H-吡唑-3-羧酸
  参考文献：
  名称：

  WO2008/51047

  摘要：

  公开号：
• 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 、 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-bromoacetylamino)-1-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

• AMINOPYRAZOLE DERIVATIVES, PROCESS FOR THE PREPARATION THEREOF, AND COMPOSITION FOR PREVENTING OR TREATING ISCHEMIC DISEASES CONTAINING THE SAME
  申请人：JUNG Yong-Sam

  公开号：US20100063106A1

  公开（公告）日：2010-03-11

  Provided are aminopyrazole derivatives, a process for the preparation thereof, and a composition for preventing or treating an ischemic disease containing the same. Since the aminopyrazole derivatives of the present invention can reduce an ischemic cell death significantly, they can be effectively used for the prevention and treatment of ischemic diseases mediated by ischemic cell death, or protection of organs.

  提供了氨基吡唑衍生物，其制备方法，以及含有该衍生物的用于预防或治疗缺血性疾病的组合物。由于本发明的氨基吡唑衍生物可以显著减少缺血细胞死亡，因此它们可以有效用于预防和治疗由缺血细胞死亡介导的缺血性疾病，或保护器官。
• US7939550B2
  申请人：——

  公开号：US7939550B2

  公开（公告）日：2011-05-10
• [EN] AMINOPYRAZOLE DERIVATIVES, PROCESS FOR THE PREPARATION THEREOF, AND COMPOSITION FOR PREVENTING OR TREATING ISCHEMIC DISEASES CONTAINING THE SAME<br/>[FR] DÉRIVÉS D'AMINOPYRAZOLE, LEUR PROCÉDÉ DE PRÉPARATION, ET COMPOSITION POUR LA PRÉVENTION OU LE TRAITEMENT DE MALADIES ISCHÉMIQUES CONTENANT CES DÉRIVÉS
  申请人：KOREA RES INST CHEM TECH

  公开号：WO2008051047A1

  公开（公告）日：2008-05-02

  [EN] The present invention relates to aminopyrazole derivatives, a process for the preparation thereof, and a composition for preventing or treating an ischemic disease containing the same. Since the aminopyrazole derivatives of the present invention can reduce an ischemic cell death significantly, they can be effectively used for the prevention and treatment of ischemic diseases mediated by ischemic cell death, or protection of organs.
  [FR] La présente invention concerne des dérivés d'aminopyrazole, leur procédé de préparation, et une composition les contenant et destinée à la prévention ou au traitement d'une maladie ischémique. Comme les dérivés d'aminopyrazole selon cette invention permettent de diminuer considérablement une apoptose causée par l'ischémie, ils peuvent être utilisés pour prévenir et traiter des maladies ischémiques médiées par l'apoptose causée par l'ischémie ou protéger des organes.
• WO2008/51047
  申请人：——

  公开号：——

  公开（公告）日：——
• 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.