1-[(5S,6R)-5,6-Bis-(4-hydroxy-phenyl)-octyl]-3-hydroxy-1H-pyrazole-4-carboxylic acid | 178424-20-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 1-[(5S,6R)-5,6-Bis-(4-hydroxy-phenyl)-octyl]-3-hydroxy-1H-pyrazole-4-carboxylic acid
• 英文别名: 1H-Pyrazole-4-carboxylic acid, 1-[5,6-bis(4-hydroxyphenyl)octyl]-2,3-dihydro-3-oxo-, (R*,S*)-；2-[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl]-5-oxo-1H-pyrazole-4-carboxylic acid
• CAS: 178424-20-9
• 化学式: C₂₄H₂₈N₂O₅
• 分子量: 424.497
• InChiKey: YLNCDTXYRNAENQ-LEWJYISDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  110
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  在 sodium hydroxide 、 三溴化硼 作用下， 生成 1-[(5S,6R)-5,6-Bis-(4-hydroxy-phenyl)-octyl]-3-hydroxy-1H-pyrazole-4-carboxylic acid
  参考文献：
  名称：

  Bone targeted drugs 2. synthesis of estrogens with hydroxyapatite affinity

  摘要：

  The utility of the bone targeting 4-carboxy-3-hydroxy-1,2-pyrazole heterocycle was tested by the synthesis of hybrids with the non-steroidal estrogen hexestrol. Compounds 1 and 2 demonstrated significant hydroxyapatite affinity, while maintaining weak estrogenic activity in whole cell assays. (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0960-894x(96)00165-5

文献信息

• Bone targeted drugs 2. synthesis of estrogens with hydroxyapatite affinity
  作者：Timothy M. Willson、Brad R. Henke、Tanya M. Momtahen、Deanna T. Garrison、Linda B. Moore、Nora G. Geddie、Philip G. Baer

  DOI：10.1016/0960-894x(96)00165-5

  日期：1996.5

  The utility of the bone targeting 4-carboxy-3-hydroxy-1,2-pyrazole heterocycle was tested by the synthesis of hybrids with the non-steroidal estrogen hexestrol. Compounds 1 and 2 demonstrated significant hydroxyapatite affinity, while maintaining weak estrogenic activity in whole cell assays. (C) 1996 Elsevier Science Ltd.