نتایج جستجو برای: substituent effects
تعداد نتایج: 1548409 فیلتر نتایج به سال:
The prototypic cannabinoid type 1 (CB₁) receptor antagonist/inverse agonist, rimonabant, is comprised of a pyrazole core surrounded by a carboxyamide with terminal piperidine group (3-substituent), a 2,4-dichlorophenyl group (1-substituent), a 4-chlorophenyl group (5-substituent), and a methyl group (4-substituent). Previous structure-activity relationship (SAR) analysis has suggested that the ...
Basicity constants for a series of 3,7-diazabicyclo[3.3.1]nonane derivatives in acetonitrile with a variation over 13 orders of magnitude have been determined using a spectrophotometric titration technique. An excellent correlation between basicity and calculated proton affinities obtained at PCM-B3LYP/6-31+G(d)//B3LYP/6-31G(d) level was found. The results are discussed in terms of substituent ...
Substituent effects on the physical properties and pKa of phenol were studied using density functional theory [B3LYP /6-311G(d,p)] calculations. Substituents alter the physical properties of phenol such as the hydroxyl-group C-0 and 0-H bond lengths, the C-0-H bond angle, and the energy barrier to rotation about the C-0 bond, and also influence the hydroxyl-group pK •. Except for the rotational...
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