3-(4-pyridyl)-5-(4-methylphenyl)-1H-pyrazole | 1347738-02-6

• 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-(4-pyridyl)-5-(4-methylphenyl)-1H-pyrazole
• 英文别名: 3-(4-pyridyl)-5-p-tolyl-1H-pyrazole；3-(4-pyridyl)-5-p-tolyl-pyrazole；4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]pyridine
• CAS: 1347738-02-6
• 化学式: C₁₅H₁₃N₃
• 分子量: 235.288
• InChiKey: IOYFZDKPBRZHNO-UHFFFAOYSA-N

物化性质

• 沸点：
  459.6±35.0 °C(Predicted)
• 密度：
  1.170±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(4-pyridyl)-5-(4-methylphenyl)-1H-pyrazole 、 乙酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 以86.6%的产率得到1-acetyl-3-(4-pyridyl)-5-(4-methylphenyl)pyrazole
  参考文献：
  名称：

  SYNTHESIS AND ANTI-MICROBIAL ACTIVITIES OF 1,3,5-TRISUBSTITUTED-PYRAZOLE DERIVATIVES CONTAINING A PYRIDYL MOIETY

  摘要：

  Claisen condensation of ethyl isonicotinate with different acetophenones gave the corresponding pyridyl-beta-diketones, while the treatment with hydrazine hydrate yielded 3,5-disubstituted-1H-pyrazoles, which then converted 1,3,5-trisubstituted-pyrazole derivatives containing a pyridyl moiety by N-acylation with acyl chloride. The structures of all newly synthesized compounds are established by FTIR, H-1 NMR, mass spectroscopy and elemental analysis, and in the case of compound 2e, analyzed by single-crystal X-ray diffraction further. The anti-microbial activities of the title compounds have been tested by disc diffusion method against Escherichia coli, Staphylococcus aureus, Pyricularia oryzae and Rhizoctnia solani. The results showed that compounds 3c and 4c exhibited good inhibitory activity against all the tested organisms.

  DOI：

  10.4067/s0717-97072015000100018
• 作为产物：
  描述：

  异烟酸乙酯 在 一水合肼 、 sodium amide 作用下， 以 乙醇 、 苯 为溶剂， 反应 10.0h， 生成 3-(4-pyridyl)-5-(4-methylphenyl)-1H-pyrazole
  参考文献：
  名称：

  SYNTHESIS AND ANTI-MICROBIAL ACTIVITIES OF 1,3,5-TRISUBSTITUTED-PYRAZOLE DERIVATIVES CONTAINING A PYRIDYL MOIETY

  摘要：

  Claisen condensation of ethyl isonicotinate with different acetophenones gave the corresponding pyridyl-beta-diketones, while the treatment with hydrazine hydrate yielded 3,5-disubstituted-1H-pyrazoles, which then converted 1,3,5-trisubstituted-pyrazole derivatives containing a pyridyl moiety by N-acylation with acyl chloride. The structures of all newly synthesized compounds are established by FTIR, H-1 NMR, mass spectroscopy and elemental analysis, and in the case of compound 2e, analyzed by single-crystal X-ray diffraction further. The anti-microbial activities of the title compounds have been tested by disc diffusion method against Escherichia coli, Staphylococcus aureus, Pyricularia oryzae and Rhizoctnia solani. The results showed that compounds 3c and 4c exhibited good inhibitory activity against all the tested organisms.

  DOI：

  10.4067/s0717-97072015000100018

文献信息

• [EN] N-CYCLYL-3 - (CYCLYLCARBONYLAMINOMETHYL) BENZAMIDE DERIVATIVES AS RHO KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE N-CYCLYL-3-(CYCLYLCARBONYLAMINOMÉTHYL)BENZAMIDE EN TANT QU'INHIBITEURS DE LA RHO KINASE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012006203A1

  公开（公告）日：2012-01-12

  The present invention relates to compounds of formula (I) : and pharmaceutically acceptable salts thereof, wherein R1and R2 are various ring systems. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of Rho Kinase mediated diseases and disorders, processes for preparing these compounds and intermediates useful in these processes.

  本发明涉及化合物的公式（I）及其药学上可接受的盐，其中R1和R2是不同的环系统。该发明还涉及包括这些化合物的药物组合物，使用这些化合物治疗Rho激酶介导的疾病和障碍的方法，制备这些化合物的方法以及在这些过程中有用的中间体。
• When Cu4I4 cubane meets Cu3(pyrazolate)3 triangle: dynamic interplay between two classical luminophores functioning in a reversibly thermochromic coordination polymer
  作者：Shun-Ze Zhan、Mian Li、Xiao-Ping Zhou、Jun-Hao Wang、Ju-Rong Yang、Dan Li

  DOI：10.1039/c1cc14303d

  日期：——

  A supramolecular dual emissive system incorporating two classical copper(I)-cluster-based luminophores, namely, Cu(4)I(4) and Cu(3)Pz(3) (Pz = pyrazolate), is reported. The targeted luminescent coordination polymer exhibits reversible thermochromism spanning from green to orange-red.

  报告了一个超分子双发射系统，该系统结合了两个经典的基于铜（I）-簇的发光体，即Cu（4）I（4）和Cu（3）Pz（3）（Pz =吡唑酸酯）。目标发光配位聚合物表现出从绿色到橙红色的可逆热致变色。
• Luminescent Metal-Organic Frameworks (MOFs) as a Chemopalette: Tuning the Thermochromic Behavior of Dual-Emissive Phosphorescence by Adjusting the Supramolecular Microenvironments
  作者：Shun-Ze Zhan、Mian Li、Seik Weng Ng、Dan Li

  DOI：10.1002/chem.201204632

  日期：2013.7.29

  of the two coordination luminophores. Such an intriguing chemopalette effect is regulated by the different supramolecular microenvironments between the two‐dimensional layers of these MOFs, and in particular, by the fine‐tuned Cu–Cu distances in the excimeric [Cu3Pz3]2 luminophore. The structure–property elucidation of the thermochromic behavior allows one to understand these optical materials with unusual

  通过形成金属-有机骨架（MOF）材料，两个经典的基于铜（I）簇的发光体Cu 4 I 4和[Cu 3 Pz 3 ] 2（Pz =吡唑酸盐）被固定在超分子系统中。 。该系列发光MOF材料，即[Cu 4 I 4（NH 3）Cu 3（L1）3 ] n，[Cu 4 I 4（NH 2 CH 3）Cu 3（L1）3 ] n和[Cu 4I 4 Cu 3（L2）3 ] n（L1 = 3-（4-吡啶基）-5-（对甲苯基）吡唑酸盐; L2 = 3-（4-吡啶基）-5-（2,4-二甲基苯基）吡唑酸盐），表现出多种热致变色现象，这归因于两个配位发光体的相对功能功效。这些有趣的化学代谢效应受这些MOF二维层之间不同的超分子微环境的调节，特别是受激基[Cu 3 Pz 3 ] 2的Cu-Cu距离微调。发光体。对热致变色行为的结构-性质的阐明使人们能够理解这些具有异常双发射特性的光学材料。
• N-CYCLYL-3-(CYCLYLCARBONYLAMINOMETHYL)BENZAMIDE DERIVATIVES AS RHO KINASE INHIBITORS
  申请人：Boehringer Ingelheim International GmbH

  公开号：EP2590950B1

  公开（公告）日：2014-10-15