This work deals with the drug design, synthesis, crystallization, and the interpretation of 4,6‐dimethyl‐2‐(3‐(p‐tolyloxy)propoxy)nicotinonitrile fleximer (1). The structural analysis of compound (1) is performed through single‐crystal X‐ray diffraction and Hirshfeld surface analysis. This fleximer in silico binding affinity is studied to analyze the role of flexibility in noncovalent binding affinity toward the COX‐2 and mGluR2 receptor. Both pyridine ring and phenyl rings are linked with propylene linker. 4,6‐Dimethyl‐2‐(3‐(p‐tolyloxy)propoxy)nicotinonitrile has Z = 4 in the crystal packing and is stabilized by intermolecular noncovalent interactions like C─H···N, C─H···O, C─H···л, л···л, loan pair···л interactions, etc.

中文翻译：

---

4,6-二甲基-2-（3-（对甲苯甲氧基）丙氧基）烟腈腈挠曲剂的设计，合成，计算机分析和结构研究

这项工作涉及药物设计，合成，结晶以及4,6-二甲基-2-（3-（对甲苯甲氧基）丙氧基）烟腈腈（1）的解释。化合物（1）的结构分析是通过单晶X射线衍射和Hirshfeld表面分析进行的。研究了这种fleximer在计算机上的结合亲和力，以分析挠性在对COX-2和mGluR2受体的非共价结合亲和力中的作用。吡啶环和苯环均与丙烯连接基连接。4,6-二甲基-2-（3-（对甲苯氧基）丙氧基）烟腈具有Z = 4在晶体堆积中，并通过分子间非共价相互作用如C─H···N，C─H··O，C─H··л，л···л，借贷对···л来稳定互动等