N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide

• ChemBase ID: 693298
• Molecular Formular: C12H13FN4O
• Molecular Mass: 248.2562232
• Monoisotopic Mass: 248.10733928
• SMILES: n1(c2cc(NC(=O)C(C)C)c(cc2)F)cnnc1
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C12H13FN4O/c1-8(2)12(18)16-11-5-9(3-4-10(11)13)17-6-14-15-7-17/h3-8H,1-2H3,(H,16,18)
• InChIKey: LHPBIUBNGIPBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide
• Synonyms: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3997571
• LogD (pH = 7.4): 1.3998743
• Log P: 1.399893
• Molar Refractivity: 78.5034 cm^3
• Polarizability: 24.784878 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.34
• LOG S: -2.61
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3