2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-diethylamino-1,3,5-triazine | 756822-01-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-diethylamino-1,3,5-triazine
• 英文别名: bpz*eaT；2,4-Bis(3,5-dimethyl-1h-pyrazol-1-yl)-6-diethylamino-1,3,5-triazine；4,6-bis(3,5-dimethylpyrazol-1-yl)-N,N-diethyl-1,3,5-triazin-2-amine
• CAS: 756822-01-2
• 化学式: C₁₇H₂₄N₈
• 分子量: 340.431
• InChiKey: CGJKJEBZJKBJIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  77.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  六氟磷酸银 、 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-diethylamino-1,3,5-triazine 以 二氯甲烷 为溶剂， 以86%的产率得到[Ag2(2,4-bis(3,5-dimethylpyrazol-1-yl)-6-diethylamino-1,3,5-triazine)2](PF6)2
  参考文献：
  名称：

  调制桥接的第一实施例μ 2 -1：2κ Ñ嗪在双螺旋的银化合物。实验和理论证据

  摘要：

  描述了几种含有双（3，5-二甲基吡唑基）-6-（R）-s-三嗪配体的银双螺旋的合成。其中两个的结构已通过X射线衍射确定。两种衍生物都代表了首次报道的三嗪环相互作用新模式的例子，该环涉及一个桥接两个金属中心的三嗪N原子。还存在亲银接触。通过理论研究证明了Ag-N和Ag-Ag的相互作用，这也显示了与抗衡阴离子的弱相互作用的明显影响以及三嗪取代基的对称性的影响。这些取代基的不同供体特征可调节桥接Ag-N三嗪的强度相互作用。在不寻常的高度对称的互穿三维超结构中观察到双π-π堆积，阴离子-π相互作用，氢键和疏水作用。

  DOI：

  10.1021/ic902563d
• 作为产物：
  描述：

  3,5-二甲基吡唑 、 三聚氯氰 、 三乙胺 以 四氢呋喃 为溶剂， 反应 2.0h， 以85%的产率得到2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-diethylamino-1,3,5-triazine
  参考文献：
  名称：

  Molecular design and the optimum synthetic route of the compounds with multi-pyrazole and its derivatives and the potential application in antibacterial agents

  摘要：

  Molecular design and efficient synthetic procedures have been developed for pyrazole and its derivatives with different linkers. In particular, twelve compounds with -I or -NO2 substituted groups on the pyrazole ring were synthesized for the first time. These compounds are characterized by element analysis, IR, HNMR, M.P. and X-ray diffraction. In addition, some compounds and corresponding complexes were also assayed in vitro for their ability to inhibit the growth of representative Gram-positive bacteria, Gram-negative bacteria and the fungus. It was worthwhile to note that some compounds could be used as potential antibacterial agents. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2015.06.020

文献信息

• Triazine–polycarboxylic acid complexes: synthesis, structure and photocatalytic activity
  作者：Zhi Nan Wang、Xuan Wang、Si Yue Wei、Ji Xiao Wang、Feng Ying Bai、Yong Heng Xing、Li Xian Sun

  DOI：10.1039/c5nj00173k

  日期：——

  A series of supramolecular complexes with photocatalytic activity were constructed based on benzene–polycarboxylic acids and triazine derivatives.

  一系列具有光催化活性的超分子复合物是基于苯-多羧酸和三嗪衍生物构建的。
• Bromoperoxidase mimic as catalysts for oxidative bromination—synthesis, structures and properties of the diversified oxidation state of vanadium(iii, iv and v) complexes with pincer N-heterocycle ligands
  作者：Chen Chen、Qiao Sun、Dong-Xue Ren、Rui Zhang、Feng-Ying Bai、Yong-Heng Xing、Zhan Shi

  DOI：10.1039/c3ce40410b

  日期：——

  performed. Structural analyses reveal that the vanadium atom has a distorted trigonal bipyramidal geometry with a N3O2 donor set in 1; distorted octahedral geometry in 2, 4 and 5 with donor sets of N5O, N3O3 and N3O3, respectively; a distorted pentagonal bipyramidal geometry with a N3O4 donor set in 3. In addition, the five new complexes with abundant intro- and inter-hydrogen bonding interactions exhibited

  新颖氧钒配合物（VO）2（BPZ * TO）（1），VO（BPZ * EAT）（SCN）2（2），V 2（BPZ * EAT）2（μ 2 -C 2 ö 4）（C 2 O 4）2（3），[VO（SO 4）（bPZ * P）（H 2 O）]·H 2 O（4）和VO（SO 4）（bPZ * P-Me）（H 2 O） （5）（bPZ * TO：4,6-双（3,5-二甲基吡唑-1-基）-1,3,5-三嗪-2-醇酸酯，bPZ * eaT：2,4-双（3,5 -二甲基-1 H-吡唑-1-基）-6-二乙氨基-1,3,5-三嗪，bPZ * P： 2,6-双（5-甲基-吡唑-3-基）吡啶，bPZ * P-Me： 2,6-双（1,5-二甲基-吡唑-3-基）吡啶）是通过溶液或水热法使V 2（SO 4）3 –VOSO 4 –VO （acac）2与各种钳型N-杂环配体反应合成的。通过元素分析，红外和紫外-可见光谱以及
• Peroxo- and oxovanadium(<scp>iv</scp>) complexes with tridentate N-heterocycle ligands: synthesis, structure, and catalytic performance
  作者：Xi Tong Ma、Na Xing、Zhi Dan Yan、Xiao Xi Zhang、Qiong Wu、Yong Heng Xing

  DOI：10.1039/c4nj01525h

  日期：——

  Three peroxo- and oxovanadium(IV) complexes: [VO(O2)(bpz*eaT)·VO(C4H4O6)]·H2O (1), [VOSO4(bpz*eaT)]·C6H8O7 (2) (bpz*eaT = 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-diethylamino-1,3,5-triazine) and [VO(C12H8N2)(C9H7NO3)]·CH3OH·0.5H2O (3) were synthesized and characterized by elemental analysis, IR spectra, UV-Vis spectroscopy and single-crystal X-ray diffraction. In addition, the catalytic performances

  三种过氧钒和氧钒钒（IV）配合物：[VO（O 2）（bpz * eaT）·VO（C 4 H 4 O 6）]·H 2 O（1），[ VOSO 4（bpz * eaT）]· C 6 H 8 O 7（2）（bpz * eaT = 2,4-双（3,5-二甲基-1 H-吡唑-1-基）-6-二乙基氨基-1,3,5-三嗪）和[ VO（C 12 H 8 N 2）（C 9 H 7 NO 3）]·CH 3 OH·0.5H 2 O（3合成）并通过元素分析，IR光谱，UV-Vis光谱和单晶X射线衍射表征。此外，还通过环己烷（Cy）氧化反应研究了配合物1-3及其起始原料（VO（acac）2和VOSO 4）的催化性能。发现配合物1表现出最高的催化活性（TON （环己醇） = 220，TON （环己酮） = 346，Conv。= 97.9％），其中H 2 O 2为氧化剂，HNO 3为氧化剂。 作为添加剂在24 h，40
• Synthesis, structure, and surface photovoltage properties of a series of novel d7–d10 metal complexes with pincer N-heterocycle ligands
  作者：Xuan Wang、Yong Heng Xing、Feng Ying Bai、Xin Yu Wang、Qing Lin Guan、Ya Nan Hou、Rui Zhang、Zhan Shi

  DOI：10.1039/c3ra41459k

  日期：——

  (4) and Co(bpz*eaT)(N3) (5) (bpz*eaT: 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-diethylamino-1,3,5-triazine) were synthesized by the reaction of a metal salt (CuCl2·2H2O, NiCl2·6H2O, CoCl2·6H2O or Co(CH3COO)2·4H2O), pincer N-heterocyclic ligands and KSCN or NaN3 in either acetonitrile or a mixed solution at different temperatures. The structures of these complexes were characterized by elemental analysis

  新型d 7 -d 10配合物Cu（bpz * eaT）（SCN）2（1），Ni（bpz * eaT）（SCN）2（2），Co（bpz * eaT）（（SCN）2（3）， [Ni（bpz * eaT）（N 3）]·H 2 O（4）和Co（bpz * eaT）（N 3）（5）（bpz * eaT：2,4-双（3,5-二甲基-通过金属盐（CuCl 2 ·2H 2 O，NiCl 2 ·6H 2 O，CoCl 2 ·6H ）反应合成1 H-吡唑-1-基）-6-二乙氨基-1,3,5-三嗪2 O或Co（CH3 COO） 2 ·4H 2 O），钳N-杂环配体和KSCN或NaN 3中任一乙腈或在不同温度下的混合溶液。这些配合物的结构通过元素分析，IR和UV-Vis光谱，粉末X射线衍射（PXRD），热重分析（TG）和单晶衍射分析进行了表征。结构分析显示，在配合物中的金属原子（Cu和Co）的1，3和5是在五配位
• Experimental and theoretical evidence of unsupported Ag–Ag interactions in complexes with triazine-based ligands. Subtle effects of the symmetry of the triazine substituents
  作者：M. Pilar Carranza、Blanca R. Manzano、Félix A. Jalón、Ana M. Rodríguez、Lucía Santos、Miquel Moreno

  DOI：10.1039/c3nj00738c

  日期：——

  The synthesis of several dimeric silver compounds containing bis(pyrazol-1-yl)-6-(R)-s-triazine or bis(3,5-dimethylpyrazol-1-yl)-6-(R)-s-triazine ligands and coordinated triflate is described. The structures of two of the compounds have been determined by X-ray diffraction. Both derivatives show ligand-unsupported argentophilic contacts and different supramolecular interactions such as π–π stacking, CH–π or anion–π interactions. Hydrogen bonds are also established between the monomers. The relative orientation of the two monomers, which is mainly influenced by the formation of hydrogen bonds, reflects the symmetry of the R substituent of the triazine ring. Theoretical DFT calculations and Natural Bond Order (NBO) analysis of the two dimers further support the existence of the argentophilic interactions. Differences between the optimized and real structures can be mainly attributed to the underestimation of the π–π stacking interaction in the DFT studies.

  描述了几种含有双（吡嗪-1-基）-6-(R)-三嗪或双(3,5-二甲基吡嗪-1-基)-6-(R)-三嗪配体以及配位三氟甲烷阴离子的二聚银化合物的合成。通过X射线衍射确定了其中两个化合物的结构。两个衍生物均表现出无配体支持的银亲和接触和不同的超分子相互作用，如π–π堆积、CH–π或阴离子–π相互作用。单体之间也建立了氢键。两个单体的相对取向主要受氢键形成的影响，反映了三嗪环中R取代基的对称性。理论DFT计算和自然键级(NBO)分析进一步支持了银亲和相互作用的存在。在DFT研究中，优化结构与真实结构之间的差异主要归因于对π–π堆积相互作用的低估。