1-tert-butyl-3-phenyl-4-(tetrahydropyran-2-yl)-3,4,6,7,8,9a-hexahydro-9-oxa-2,3,4-triaza-cyclopenta[a]naphthalene

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-tert-butyl-3-phenyl-4-(tetrahydropyran-2-yl)-3,4,6,7,8,9a-hexahydro-9-oxa-2,3,4-triaza-cyclopenta[a]naphthalene
• 英文别名: 3-Tert-butyl-7-(oxan-2-yl)-5-phenyl-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-2(6),3,8-triene；3-tert-butyl-7-(oxan-2-yl)-5-phenyl-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-2(6),3,8-triene
• 化学式: C₂₄H₃₁N₃O₂
• 分子量: 393.529
• InChiKey: BPCZZDOZDZXVGJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  39.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3,4-二氢-2H-吡喃 、 5-[N-(1H-benzotriazol-1-ylmethyl)amino]-3-tert-butyl-1-phenylpyrazole 在 对甲苯磺酸 作用下， 反应 0.08h， 以75%的产率得到1-tert-butyl-3-phenyl-4-(tetrahydropyran-2-yl)-3,4,6,7,8,9a-hexahydro-9-oxa-2,3,4-triaza-cyclopenta[a]naphthalene
  参考文献：
  名称：

  Synthesis of novel hydropyrazolopyridine derivatives in solvent-free conditions via benzotriazole methodology

  摘要：

  The reaction between 5-[N-(benzotriazol-1-ylmethyl)amino]-3-tert-butyl-1-phenylpyrazole or 5-amino-4-(benzotriazol-1-ylmethyl)-3-tert-butyl-1-phenylpyrazole with some unactivated and electron-rich alkenes has followed heterocyclization reactions to yield hydropyrazolopyridines, under solvent-free conditions, as predicted by benzotriazole methodology in contrast with those results obtained under solution. The reaction mechanism was proposed after fully spectroscopic analysis of final products and intermediates. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.07.028

文献信息

• Synthesis of novel hydropyrazolopyridine derivatives in solvent-free conditions via benzotriazole methodology
  作者：Rodrigo Abonia、Emerson Rengifo、Jairo Quiroga、Braulio Insuasty、Justo Cobo、Manuel Nogueras

  DOI：10.1016/j.tet.2004.07.028

  日期：2004.9

  The reaction between 5-[N-(benzotriazol-1-ylmethyl)amino]-3-tert-butyl-1-phenylpyrazole or 5-amino-4-(benzotriazol-1-ylmethyl)-3-tert-butyl-1-phenylpyrazole with some unactivated and electron-rich alkenes has followed heterocyclization reactions to yield hydropyrazolopyridines, under solvent-free conditions, as predicted by benzotriazole methodology in contrast with those results obtained under solution. The reaction mechanism was proposed after fully spectroscopic analysis of final products and intermediates. (C) 2004 Elsevier Ltd. All rights reserved.