Lipophilicity of regioisomers: a case study on 3(2H)-pyridazinones

Autor:	László Károlyházy, Krisztina Takács-Novák, Massud A. S. Anwair, Diana Rita Szabó, Péter Mátyus, András P. Borosy
Rok vydání:	2002
Předmět:	Partition coefficient Octanol chemistry.chemical_compound Logarithm Chemistry Computational chemistry Lipophilicity Structural isomer Organic chemistry Physical and Theoretical Chemistry Condensed Matter Physics Biochemistry
Zdroj:	Journal of Molecular Structure: THEOCHEM. 578:89-91
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(01)00685-6
Popis:	Two pairs of 4- and 5-aminopyridazinone regioisomers were prepared and the logarithm of their octanol/water partition coefficients (log P ) was determined experimentally. The experimental log P values of the 4-isomers were found to be significantly higher than those of the respective 5-isomers. The log P values were also calculated by 3DNET, Q log P , Ghose–Crippen, Villar, ScilogPUltra and KOWWIN (with EVA) methods. Of them, only the last two methods were able to reproduce the observed tendency.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::326df71b5e652f65ca2494be76e93955 https://doi.org/10.1016/s0166-1280(01)00685-6 Zobrazit plný text záznamu Full Text from ScienceDirect