N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 662105
• Molecular Formular: C16H11FN6O2
• Molecular Mass: 338.2959432
• Monoisotopic Mass: 338.09275184
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1cc(no1)c1c(F)cccc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C16H11FN6O2/c17-12-5-2-1-4-11(12)13-8-10(25-22-13)9-19-15(24)14-20-16-18-6-3-7-23(16)21-14/h1-8H,9H2,(H,19,24)
• InChIKey: JMHWMBVVISDRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{[3-(2-fluorophenyl)isoxazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.478334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.357392
• LogD (pH = 7.4): 2.357389
• Log P: 2.3573923
• Molar Refractivity: 98.1536 cm^3
• Polarizability: 32.474644 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -2.31
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4