5-(2-fluoro-6-methoxyphenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 486945
• Molecular Formular: C15H13FN4O
• Molecular Mass: 284.2883232
• Monoisotopic Mass: 284.10733928
• SMILES: n1(c2ncc(c3c(F)cccc3OC)cc2C)cnnc1
• Canonical SMILES: COc1cccc(c1c1cnc(c(c1)C)n1cnnc1)F
• InChI: InChI=1S/C15H13FN4O/c1-10-6-11(7-17-15(10)20-8-18-19-9-20)14-12(16)4-3-5-13(14)21-2/h3-9H,1-2H3
• InChIKey: NAXHVNQUXIMOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluoro-6-methoxyphenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-(2-fluoro-6-methoxyphenyl)-3-methyl-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 5-(2-fluoro-6-methoxyphenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.292647
• LogD (pH = 7.4): 2.298348
• Log P: 2.2984211
• Molar Refractivity: 89.2362 cm^3
• Polarizability: 29.8508 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.38
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3