2-[2-(3-pyridin-3-ylphenyl)-2H-tetrazol-5-yl]pyridine | 605647-39-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-[2-(3-pyridin-3-ylphenyl)-2H-tetrazol-5-yl]pyridine
• 英文别名: 2-[2-(3-pyridin-3-ylphenyl)tetrazol-5-yl]pyridine
• CAS: 605647-39-0
• 化学式: C₁₇H₁₂N₆
• 分子量: 300.322
• InChiKey: WXYKFMCIKBZGRS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-吡啶硼酸 、 2-[2-(3-Iodo-phenyl)-2H-tetrazol-5-yl]-pyridine 在 氢氧化钾 、 四(三苯基膦)钯 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 生成 2-[2-(3-pyridin-3-ylphenyl)-2H-tetrazol-5-yl]pyridine
  参考文献：
  名称：

  Expedited SAR study of an mGluR5 antagonists: generation of a focused library using a solution-phase Suzuki coupling methodology

  摘要：

  The SAR of the lead compounds 2a and 2b was rapidly explored. Utilizing a parallel solution-phase Suzuki coupling approach, in tandem with strong cation exchange resin (SCX) purification afforded the desired focused library. The library was evaluated in vitro, a ninefold potency increase was achieved and the preference for ortho substitution of moderate steric bulk of the fourth, phenyl ring was identified. In addition, dimethylisoxazole, as a heterocyclic replacement for the phenylic ring of the lead compound, was also identified by this approach. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.016

文献信息

• DI-ARYL SUBSTITUTED TETRAZOLE MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR-5
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP1485093B1

  公开（公告）日：2010-11-03
• US7592337B2
  申请人：——

  公开号：US7592337B2

  公开（公告）日：2009-09-22
• Expedited SAR study of an mGluR5 antagonists: generation of a focused library using a solution-phase Suzuki coupling methodology
  作者：Brian Eastman、Chixu Chen、Nicholas D. Smith、Steven Poon、Janice Chung、Grace Reyes-Manalo、Nicholas D.P. Cosford、Benito Munoz

  DOI：10.1016/j.bmcl.2004.09.016

  日期：2004.11

  The SAR of the lead compounds 2a and 2b was rapidly explored. Utilizing a parallel solution-phase Suzuki coupling approach, in tandem with strong cation exchange resin (SCX) purification afforded the desired focused library. The library was evaluated in vitro, a ninefold potency increase was achieved and the preference for ortho substitution of moderate steric bulk of the fourth, phenyl ring was identified. In addition, dimethylisoxazole, as a heterocyclic replacement for the phenylic ring of the lead compound, was also identified by this approach. (C) 2004 Elsevier Ltd. All rights reserved.