N-[(2,4-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 692712
• Molecular Formular: C16H12F2N4O
• Molecular Mass: 314.2894864
• Monoisotopic Mass: 314.09791746
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2c(cc(cc2)F)F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C16H12F2N4O/c17-11-6-5-10(14(18)7-11)8-19-16(23)13-4-2-1-3-12(13)15-20-9-21-22-15/h1-7,9H,8H2,(H,19,23)(H,20,21,22)
• InChIKey: QXQMSXVWVGMXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(2,4-difluorobenzyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9958484
• LogD (pH = 7.4): 2.9805093
• Log P: 2.9960876
• Molar Refractivity: 93.3511 cm^3
• Polarizability: 30.179642 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.23
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4