Design, synthesis, biological activity and density function theory study of pyrazole derivatives containing 1,3,4- thiadiazole moiety  

作　　者：Xiaoming Ding Zhiwen Zhai Luping Lv Zhaohui Sun2, Xinghai Liu 

机构地区：[1]Linjiang College, Hangzhou Vocational & Technical College, Hangzhou 310018, China [2]College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 3100 i4, China

出　　处：《Frontiers of Chemical Science and Engineering》2017年第3期379-386,共8页化学科学与工程前沿（英文版）

摘　　要：A variety of pyrazole derivatives containing 1,3,4-thiadiazole moiety were synthesized under microwave irradiation, and their structures were confirmed by 1H NMR and HRMS. They were evaluated for herbicidal and antifungal activities, and the results indicated that two compounds with a phenyl group （6a） and 4-tert-butylphe- nyl group （6n） possess good herbicidal activity for dicotyledon Brassica campestris and Raphanus sativus with the inhibition of 90% for root and 80%-90% for stalk at 100 ppm respectively. The structure-activity relationship of compounds 6a and 6n was also studied by density function theory method.A variety of pyrazole derivatives containing 1,3,4-thiadiazole moiety were synthesized under microwave irradiation, and their structures were confirmed by 1H NMR and HRMS. They were evaluated for herbicidal and antifungal activities, and the results indicated that two compounds with a phenyl group （6a） and 4-tert-butylphe- nyl group （6n） possess good herbicidal activity for dicotyledon Brassica campestris and Raphanus sativus with the inhibition of 90% for root and 80%-90% for stalk at 100 ppm respectively. The structure-activity relationship of compounds 6a and 6n was also studied by density function theory method.

关 键 词：PYRAZOLE 1 3 4-THIADIAZOLE antifungal activity herbicidal activity density function theory 

分 类 号：O626.21[理学—有机化学] O626[理学—化学]