1,3-bis(3,5-dimethyl-1H-pyrazol-4-yl)benzene | 872576-53-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3-bis(3,5-dimethyl-1H-pyrazol-4-yl)benzene
• 英文别名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3,5-dimethyl-1H-pyrazole
• CAS: 872576-53-9
• 化学式: C₁₆H₁₈N₄
• 分子量: 266.346
• InChiKey: SPSIBNNFBQEAHA-UHFFFAOYSA-N

物化性质

• 熔点：
  230 °C
• 沸点：
  462.2±45.0 °C(Predicted)
• 密度：
  1.167±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  57.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,3-bis(3,5-dimethyl-1H-pyrazol-4-yl)benzene 、 copper(ll) bromide 以 乙醇 为溶剂， 反应 60.0h， 生成
  参考文献：
  名称：

  基于吡唑环的配位聚合物及其制备方法

  摘要：

  本发明涉及无机化学领域，具体涉及基于吡唑环的配位聚合物及其制备方法。一种基于吡唑环的配位聚合物，该配位聚合物具有如下分子式 (C16H18N4)CuXn(C3H7NO)m，其中，C16H18N4为1,4‑二‑4'‑(3',5'‑二甲基)‑吡唑或者1,3‑二‑4'‑(3',5'‑二甲基)‑吡唑；X为卤素原子，n为1或2，m为0或1。本发明的配位聚合物易于制备，化学稳定性好，在催化、气体分离、分子识别、分子发光等领域有非常好的潜在的应用前景。而且合成该配位聚合物采用的溶剂热法有利于生长极少缺陷、取向好、完美的晶体，且制备方法简单，无污染。

  公开号：

  CN104910197B

文献信息

• Coordination frameworks assembled from Cu^II ions and H₂-1,3-bdpb ligands: X-ray and magneto structural investigations, and catalytic activity in the aerobic oxidation of tetralin
  作者：Maciej Grzywa、Christof Geßner、Björn Bredenkötter、Dmytro Denysenko、Jan van Leusen、Paul Kögerler、Elias Klemm、Dirk Volkmer

  DOI：10.1039/c4dt01880j

  日期：——

  compound, CuCl(H2-1,3-bdpb) is a non-porous compound consisting of CuI–Cl zigzag chains expanding in the direction [100] and H2-1,3-bdpb ligands. CFA-5 is characterized by elemental and thermogravimetric analyses, variable temperature powder X-ray diffraction and IR-spectroscopy; and its porosity and magnetic properties are described in detail. CFA-5 shows a promising catalytic activity in the heterogeneously

  H 2 -1,3-bdpb·MeOH，[Cu II 2（1,3-bdpb）（OCH 3）2 ]（CFA-5）和[Cu I Cl（H 2 -1，描述了[3-bdpb）]（H 2 -1，3-bdpb ＝ 1，3-双（3，5-二甲基-1H-吡唑-4-基）苯）。含铜（II）的金属-有机骨架（称为配位骨架奥格斯堡大学-5，CFA-5）在空间群R（第148号）内的三角晶系统中结晶，其晶胞参数如下：a = 26.839（3），c = 15.8317（16）Å，V = 9876.2（19）一种3。CFA-5设有交联轮形Cu构成的双重的互穿3-d微孔骨架结构II（PZ）（OME）} 12基本构建单元，每个单元含有12铜（II）离子，μ 2 -bridging的MeO -团体和吡（PZ - ）配体。在合成过程中，用氯化铜（II）代替乙酸铜（II）会生成化合物[Cu I Cl（H 2 -1,3-bdpb）]，
• Solution Self-Assembly, Spontaneous Deprotonation, and Crystal Structures of Bipyrazolate-Bridged Metallomacrocycles with Dimetal Centers
  作者：Shu-Yan Yu、Hai-Ping Huang、Sheng-Hui Li、Qing Jiao、Yi-Zhi Li、Biao Wu、Yoshihisa Sei、Kentaro Yamaguchi、Yuan-Jiang Pan、Hong-Wei Ma

  DOI：10.1021/ic0509332

  日期：2005.12.1

  centers, namely, [(bpy)M]8L4}(NO3)8 [L=3,3',5,5'-tetramethyl-4,4'-bipyrazolyl, Pd, Pt; 1,4-bis-4'-(3',5'-dimethyl)-pyrazolylbenzene), Pd; and 1,4-bis-4'-(3',5'-dimethyl)-pyrazolylbiphenyl, Pd], [(phen)M]8L4}(NO3)8 [L=3,3',5,5'-tetramethyl-4,4'-bipyrazolyl, Pd, Pt; 1,4-bis-4'-(3',5'-dimethyl)-pyrazolylbenzene, Pd; and 1,4-bis-4'-(3',5'-dimethyl)-pyrazolylbiphenyl, Pd], [(bpy)Pd]6L3}(NO3)6 [L=1,4-bis-4'-(3'

  一系列具有双金属中心的含纳米腔的联吡唑酸酯桥连的金属大环，即[（（bpy）M] 8L4}（NO3）8 [L = 3,3'，5,5'-tetramethyl-4,4'-联吡唑基，Pd，Pt; 1,4-双-4'-（3'，5'-二甲基）-吡唑基苯），Pd; 和1,4-双-4'-（3'，5'-二甲基）-吡唑基联苯，Pd]，[（phen）M] 8L4}（ ）8 [L = 3,3'，5,5' -四甲基-4,4'-联吡唑基，Pd，Pt；1,4-双-4'-（3'，5'-二甲基）-吡唑基苯，Pd; 和1,4-bis-4'-（（3'，5'-二甲基）-吡唑基联苯，Pd]，[（（bpy）Pd] 6L3}（ ）6 [L = 1,4-bis-4'- （3'，5'-二甲基）-吡唑基苯，]，[（（phen）Pd] 6L3}（ ）6 [L = 1,4-bis-4'-（3'，5'-二甲基）-吡唑基苯，]，[（（bpy）Pd]
• Design, synthesis, and biologic evaluation of some novel N-arylpyrazole derivatives as cytotoxic agents
  作者：Shengjie Xu、Shenghui Li、Yonghe Tang、Jinchao Zhang、Shuxiang Wang、Chuanqi Zhou、Xiaoliu Li

  DOI：10.1007/s00044-013-0552-1

  日期：2013.11

  A novel series of N-arylpyrazole derivatives (5a-5d, 7a-7c) has been designed and synthesized via aromatic substitution reaction of N-nonsubstituted pyrazoles with 4-fluoronitrobenzene in the presence of base. The structures of these compounds were established on the basis of elemental (C, H, and N) and spectral analysis (H-1 NMR, C-13 NMR, HRMS, and FT-IR). All the compounds were tested for their cytotoxic activity in vitro against four human tumor cell lines: carcinoma (Bel-7402), nasopharyngeal carcinoma (KB), immature granulocyte leukemia (HL-60), and gastrocarcinoma (BGC-823) by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay. The results showed that most of the obtained compounds exhibited promising cytotoxicity against tested carcinoma cell lines with low IC50 values. The bis-pyrazole derivative 7c, bearing alkoxy group on the 5-position of phenyl ring, was the most effective one. It is inhibition of cell growth of Bel-7402 cells was 1.5-fold higher than that found for cisplatin. And, also mono-pyrazole derivatives 5a and 5b, decorated with trifluoromethyl group on the phenyl ring, displayed better cytotoxicity than that of cisplatin against Bel-7402 cell line.