2-[3,5-Diethyl-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]acetic acid | 1380241-16-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-[3,5-Diethyl-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]acetic acid
• CAS: 1380241-16-6
• 化学式: C₂₀H₂₂N₂O₂
• 分子量: 322.407
• InChiKey: FNSPOFPMEJRIFH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4,6-壬烷二酮 在 caesium carbonate 、 三氟乙酸 、 肼 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 95.0h， 生成 2-[3,5-Diethyl-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]acetic acid
  参考文献：
  名称：

  Use of libraries to access new chemical space: Applications to CRTH2

  摘要：

  The generation of novel CRTH2 ligands in heavily congested chemical space, by de novo design of libraries is disclosed. Novel (1719) compounds across seven libraries were synthesised. More than 100 of these compounds showed binding potency <3 mu M against CRTH2, with the most potent being 247 nM. These libraries produced novel series and demonstrated that this approach is a viable one. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.041

文献信息

• Use of libraries to access new chemical space: Applications to CRTH2
  作者：M. Abid Masood、Mark Gardner、Kevin Dack、David Winpenny、Graham Lunn

  DOI：10.1016/j.bmcl.2012.04.041

  日期：2012.6

  The generation of novel CRTH2 ligands in heavily congested chemical space, by de novo design of libraries is disclosed. Novel (1719) compounds across seven libraries were synthesised. More than 100 of these compounds showed binding potency <3 mu M against CRTH2, with the most potent being 247 nM. These libraries produced novel series and demonstrated that this approach is a viable one. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.