Quantitative structure-activity relations in pyrazolylpyrimidine derivatives for their analgesic activities.

概要

論文の詳細を見る
Statistically significant correlations have been demonstrated between analgesic activities of a series of pyrazolylpyrimidine derivatives and molecular properties. The structural parameters are partition coefficients, molar refractivities, an indicator variable, and MO indices obtained from the CNDO/2 method. The influence of the torsional angle between the pyrazole and pyrimidine rings on the electronic state was examined. The correlations indicate that transport and partition processes and electronic factors play a major part in determining the analgesic activity. In particular, of electronic parameters MO indices on the pyrazole ring are significant. These structure-activity relationships can be used to estimate the analgesic activities with some degree of confidence.
公益社団法人日本化学会の論文