1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 363514
• Molecular Formular: C12H12F3N3O
• Molecular Mass: 271.2383896
• Monoisotopic Mass: 271.09324668
• SMILES: c1(c(=O)n(Cc2n(cnc2)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCn1cncc1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O/c1-2-17-8-16-6-9(17)7-18-5-3-4-10(11(18)19)12(13,14)15/h3-6,8H,2,7H2,1H3
• InChIKey: VYALRPAXFFOBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6321336
• LogD (pH = 7.4): 1.0746123
• Log P: 1.1070038
• Molar Refractivity: 65.3218 cm^3
• Polarizability: 23.022987 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.91
• LOG S: -1.96
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 4