1-{2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 776075
• Molecular Formular: C16H14F2N4O
• Molecular Mass: 316.3053664
• Monoisotopic Mass: 316.11356753
• SMILES: n1(c(nc(n1)C)CCn1c(=O)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(nc1CCn1ccccc1=O)C
• InChI: InChI=1S/C16H14F2N4O/c1-11-19-15(7-9-21-8-3-2-4-16(21)23)22(20-11)14-6-5-12(17)10-13(14)18/h2-6,8,10H,7,9H2,1H3
• InChIKey: LQTSHJWLDBSWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl}pyridin-2-one
• Synonyms: 1-{2-[1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6969078
• LogD (pH = 7.4): 2.6969385
• Log P: 2.6969388
• Molar Refractivity: 84.174 cm^3
• Polarizability: 30.560486 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: 1.87
• LOG S: -3.1
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4