3-phenyl-5-(2-hydroxyphenyl)-1-methylpyrazole | 38371-99-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-phenyl-5-(2-hydroxyphenyl)-1-methylpyrazole
• 英文别名: 1-methyl-5-(2'-hydroxyphenyl)-3-phenylpyrazole；2-(2-Methyl-5-phenylpyrazol-3-yl)phenol
• CAS: 38371-99-2
• 化学式: C₁₆H₁₄N₂O
• 分子量: 250.3
• InChiKey: WABHYZHSWVUPPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  38
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯甲酸 在 氯化亚砜 、 sodium hydroxide 作用下， 以 吡啶 、 乙醇 为溶剂， 反应 8.0h， 生成 3-phenyl-5-(2-hydroxyphenyl)-1-methylpyrazole 、 5-phenyl-3-(2-hydroxyphenyl)-1-methylpyrazole
  参考文献：
  名称：

  Synthesis, spectroscopic characterisation and X-ray analysis of regioisomeric 1,3,5-trisubstituted pyrazoles

  摘要：

  A new series of regioisomeric 1,3,5-trisubstituted pyrazoles 7-9(a,b) have been synthesized by the reaction of beta-diketones (4-6) with methyl hydrazine in ethanol. All the compounds are characterised by the FT-IR, H-1, C-13 NMR and mass spectrometry. The crystal structure of compounds 7a, 7b and minor isomer 8b have been determined by X-ray single crystal analysis which showed either of the substituted groups attached to pyrazole ring are essentially non-planar to the central pyrazole ring. Addition of trace amounts of acetic acid during the synthesis of compound 8 resulted in an unexpected compound 10 which is characterised by the X-ray single crystal analysis and is essentially planar. However, crystal structure of 10 is already reported. All structures are further stabilized by the classic and non-classic inter- and intramolecular hydrogen bonding. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.04.014

文献信息

• METHODS FOR USE OF SMALL MOLECULE ACTIVATORS OF HEM-Y / PROTOPORPHYRINOGEN OXIDASE (PPO)
  申请人：Vanderbilt University

  公开号：US20160213780A1

  公开（公告）日：2016-07-28

  A method for treating a microbial infection involves administering an effective amount of a compound of the formula: wherein R 1 is H, alkyl, aryl, heteroaryl, R 2 is H, halogen, alkyl, aryl, heteroaryl, R 3 is H, hydroxyl, alkoxy, alkyl, aryl, heteroaryl, amino, amino sulfonyl, acetamide, R 4 is H, hydroxyl, alkoxy, alkyl, aryl, heteroaryl, amino, amino sulfonyl, acetamide, R 5 is H, hydroxyl, alkoxy, alkyl, aryl, heteroaryl, amino, amino sulfonyl, acetamide, R 6 is H, hydroxyl, alkoxy, alkyl, aryl, heteroaryl, amino, amino sulfonyl, acetamide, R 7 is H, hydroxyl, alkoxy, alkyl, aryl, heteroaryl, amino, amino sulfonyl, acetamide, R 8 is —CR 3 , O, S, wherein R 5 and R 6 , R 7 and R 6 , R 5 and R 4 , R 4 and R 3 can cyclize forming a 3-10 member ring comprising C, O, S, and/or N optionally substituted with one or more R 3 ; and administering light therapy, such as a photodynamic therapy (PDT) light source.

  一种治疗微生物感染的方法包括给予一定量的化合物，其化学式为：其中R1为H，烷基，芳基，杂环芳基，R2为H，卤素，烷基，芳基，杂环芳基，R3为H，羟基，烷氧基，烷基，芳基，杂环芳基，氨基，氨基磺酰基，乙酰胺基，R4为H，羟基，烷氧基，烷基，芳基，杂环芳基，氨基，氨基磺酰基，乙酰胺基，R5为H，羟基，烷氧基，烷基，芳基，杂环芳基，氨基，氨基磺酰基，乙酰胺基，R6为H，羟基，烷氧基，烷基，芳基，杂环芳基，氨基，氨基磺酰基，乙酰胺基，R7为H，羟基，烷氧基，烷基，芳基，杂环芳基，氨基，氨基磺酰基，乙酰胺基，R8为—CR3，O，S，其中R5和R6，R7和R6，R5和R4，R4和R3可以环化形成一个由C，O，S和/或N组成的3-10成员环，可选地取代一个或多个R3；并且给予光疗法，例如光动力疗法（PDT）光源。
• Nawrot-Modranka, Jolanta; Kostka, Krzysztof, Polish Journal of Chemistry, 1989, vol. 63, # 1-3, p. 103 - 111
  作者：Nawrot-Modranka, Jolanta、Kostka, Krzysztof

  DOI：——

  日期：——
• NAWROT-MODRANKA, JOLANTA;KOSTKA, KRZYSZTOF, POL. J. CHEM., 63,(1989) N-3, C. 103-111
  作者：NAWROT-MODRANKA, JOLANTA、KOSTKA, KRZYSZTOF

  DOI：——

  日期：——
• US9867879B2
  申请人：——

  公开号：US9867879B2

  公开（公告）日：2018-01-16