In this study, a new Cu(I)‐based coordination polymer (CP) whose chemical formula is [Cu4(CN)4(H2L)](H2O)2(CH3CN)4 (1) has been successfully prepared by reaction of the bipyrazolyl ligand 1H,1′H‐4,4′‐bipyrazole (H2L) and the Cu(NO3)2⋅3H2O. Furthermore, the nanoparticle of complex 1 was prepared by a mechanical grinding technique, which has good water dispersibility. In the in vivo pharmacodynamics and mechanism research, the ELISA was performed to detect the content of IgG in the plasma and the lgA in the alveolar lavage fluid of streptococcus pneumoniae infected mice. After infection and nano 1 treatment, the streptococcus pneumoniae colony numbers were counted by Colony‐Forming Units (CFU) assay for the anti‐bacterial activity evaluation. The drug‐like features of synthesized Cu(I) complex that observed in experiments have been checked into details at the molecular level by performing the molecular docking.