N-[1-({5-Chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-3-(1-piperidinylmethyl)benzamide hydrochloride | 913570-19-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: N-[1-({5-Chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-3-(1-piperidinylmethyl)benzamide hydrochloride
• 英文别名: N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
• CAS: 913570-19-1
• 化学式: C₂₈H₃₅ClN₄O₂*ClH
• 分子量: 531.525
• InChiKey: LJVZRTYSXXZRBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.59
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 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：

  哌啶 、 N-[1-({5-chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-3-formylbenzamide 在 溶剂黄146 、 盐酸 、 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 、 甲醇 、 乙醚 为溶剂， 以17%的产率得到N-[1-({5-Chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-3-(1-piperidinylmethyl)benzamide 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

• PYRAZOLE COMPOUNDS AS PROSTAGLANDIN RECEPTORS LIGANDS
  申请人：Conway Elizabeth Ann

  公开号：US20090239845A1

  公开（公告）日：2009-09-24

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: wherein Z, R 1 , R 2a , R 2b , R 10 , R 11 and R x are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  公式（I）的化合物或其药学上可接受的衍生物：其中Z、R1、R2a、R2b、R10、R11和Rx的定义如规范所述，制备这种化合物的过程，包含这种化合物的药物组合物以及这种化合物在医学上的用途。