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

• ChemBase ID: 795428
• Molecular Formular: C15H16F2N4O
• Molecular Mass: 306.3105464
• Monoisotopic Mass: 306.12921759
• SMILES: c1(n(ncn1)c1cc(c(cc1)F)F)CN1C(=O)CCCCC1
• Canonical SMILES: O=C1CCCCCN1Cc1ncnn1c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H16F2N4O/c16-12-6-5-11(8-13(12)17)21-14(18-10-19-21)9-20-7-3-1-2-4-15(20)22/h5-6,8,10H,1-4,7,9H2
• InChIKey: LOYIHGWIMAPZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.35
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.25

JChem

• Molar Refractivity: 78.2648 cm^3
• Polarizability: 29.299318 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0155282
• LogD (pH = 7.4): 2.015546
• Log P: 2.0155463