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

文献信息

• Discovery of brain penetrant, soluble, pyrazole amide EP1 receptor antagonists
  作者：Adrian Hall、Andy Billinton、Alan K. Bristow、Susan H. Brown、Anita Chowdhury、Leanne Cutler、Gerard M.P. Giblin、Paul Goldsmith、Thomas G. Hayhow、Ian R. Kilford、Alan Naylor、Barry Passingham、D. Anthony Rawlings

  DOI：10.1016/j.bmcl.2008.05.118

  日期：2008.7

  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.