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

• ChemBase ID: 354161
• Molecular Formular: C12H9F2N5O
• Molecular Mass: 277.2295664
• Monoisotopic Mass: 277.07751637
• SMILES: [nH]1c(n[nH]c1=O)Cn1c(ncc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1nccn1Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H9F2N5O/c13-8-2-1-7(5-9(8)14)11-15-3-4-19(11)6-10-16-12(20)18-17-10/h1-5H,6H2,(H2,16,17,18,20)
• InChIKey: VEVIQSCCTKACDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8993506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9768755
• LogD (pH = 7.4): 1.40153
• Log P: 1.4385964
• Molar Refractivity: 76.0504 cm^3
• Polarizability: 24.762453 Å^3
• Polar Surface Area: 71.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.28
• LOG S: -2.32
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3