6-methyl-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 546828
• Molecular Formular: C15H18F3N3O
• Molecular Mass: 313.3181296
• Monoisotopic Mass: 313.14019687
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C15H18F3N3O/c1-10(2)7-20-9-19-6-13(20)8-21-11(3)4-12(5-14(21)22)15(16,17)18/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: UEDFVVRXRPYIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.570377
• LogD (pH = 7.4): 2.0122788
• Log P: 2.0443826
• Molar Refractivity: 80.0614 cm^3
• Polarizability: 28.448853 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.5
• LOG S: -3.62
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 5