ethyl 2-(1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamido)acetate | 1412886-09-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl 2-(1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamido)acetate
• 英文别名: Ethyl 2-[[2-benzyl-5-(4-chlorophenyl)pyrazole-3-carbonyl]amino]acetate；ethyl 2-[[2-benzyl-5-(4-chlorophenyl)pyrazole-3-carbonyl]amino]acetate
• CAS: 1412886-09-9
• 化学式: C₂₁H₂₀ClN₃O₃
• 分子量: 397.861
• InChiKey: TVNKSXOQSJHOQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  28
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  73.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  ethyl 1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate 在 水 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 potassium hydroxide 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成 ethyl 2-(1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamido)acetate
  参考文献：
  名称：

  Synthesis of pyrazole peptidomimetics and their inhibition against A549 lung cancer cells

  摘要：

  A series of novel pyrazole peptidomimetics was synthesized from 3-aryl-1-arylmethyl-1H-pyrazole-5-carboxylic acid and amino acid ester. Structures of the compounds were characterized by means of IR, H-1 NMR and mass spectroscopy. Compounds 5e and 5k suppress effectively the growth of A549 lung cancer cells. Preliminary research on the mechanism of action showed that the inhibition might perform through combination of apoptosis, autophagy and cell cycle arrest. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.032

文献信息

• Synthesis of pyrazole peptidomimetics and their inhibition against A549 lung cancer cells
  作者：Ying-Rui Liu、Ji-Zhuang Luo、Pan-Pan Duan、Jing Shao、Bao-Xiang Zhao、Jun-Ying Miao

  DOI：10.1016/j.bmcl.2012.09.032

  日期：2012.11

  A series of novel pyrazole peptidomimetics was synthesized from 3-aryl-1-arylmethyl-1H-pyrazole-5-carboxylic acid and amino acid ester. Structures of the compounds were characterized by means of IR, H-1 NMR and mass spectroscopy. Compounds 5e and 5k suppress effectively the growth of A549 lung cancer cells. Preliminary research on the mechanism of action showed that the inhibition might perform through combination of apoptosis, autophagy and cell cycle arrest. (C) 2012 Elsevier Ltd. All rights reserved.