1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 475132
• Molecular Formular: C12H13F3N4O
• Molecular Mass: 286.2530296
• Monoisotopic Mass: 286.10414572
• SMILES: c1(c(=O)n(Cc2n(cnn2)C(C)C)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nncn1C(C)C
• InChI: InChI=1S/C12H13F3N4O/c1-8(2)19-7-16-17-10(19)6-18-5-3-4-9(11(18)20)12(13,14)15/h3-5,7-8H,6H2,1-2H3
• InChIKey: DHSHBHDHDBDPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71618104
• LogD (pH = 7.4): 0.71629107
• Log P: 0.7162925
• Molar Refractivity: 69.4063 cm^3
• Polarizability: 24.042562 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.37
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4