2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 719130
• Molecular Formular: C12H12F2N4O2
• Molecular Mass: 282.2460864
• Monoisotopic Mass: 282.09283208
• SMILES: c1(C(=O)NCc2nc([nH]n2)C)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)NCc1n[nH]c(n1)C)F
• InChI: InChI=1S/C12H12F2N4O2/c1-6-16-9(18-17-6)5-15-12(19)10-7(13)3-4-8(20-2)11(10)14/h3-4H,5H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: YPKUQANPIIJDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.041731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1524557
• LogD (pH = 7.4): 1.143392
• Log P: 1.1529127
• Molar Refractivity: 68.3546 cm^3
• Polarizability: 24.405148 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.74
• LOG S: -1.94
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4