1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride | 913571-96-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
• CAS: 913571-96-7
• 化学式: C₃₀H₃₁ClN₄O₂*ClH
• 分子量: 551.516
• InChiKey: KRBGCBWTPGZXBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.74
• 重原子数：
  38
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  59.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide 在 盐酸 作用下， 以 乙醚 为溶剂， 生成 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
  参考文献：
  名称：

  Discovery of brain penetrant, soluble, pyrazole amide EP1 receptor antagonists

  摘要：

  We describe the discovery of a series of pyrazole amide EP1 receptor antagonists with good aqueous solubility and CNS penetration. In order to achieve solubility we investigated the incorporation of a basic group in the region of the molecule previously occupied by a carboxylic acid, which was known to be a key element of the pharmacophore. This study led to the identification of compounds such as 4h, 4j and 10b which demonstrated brain-to-blood ratios of 0.8: 1-2.0: 1 in addition to good solubility and metabolic stability. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.118