5-phenyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 666008
• Molecular Formular: C17H13N5O2
• Molecular Mass: 319.31742
• Monoisotopic Mass: 319.10692468
• SMILES: c12n(ncc1CNC(=O)c1noc(c1)c1ccccc1)cccn2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H13N5O2/c23-17(14-9-15(24-21-14)12-5-2-1-3-6-12)19-10-13-11-20-22-8-4-7-18-16(13)22/h1-9,11H,10H2,(H,19,23)
• InChIKey: TUAJNUJQTDJNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-phenyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-phenyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7693655
• LogD (pH = 7.4): 1.7693813
• Log P: 1.7693843
• Molar Refractivity: 98.445 cm^3
• Polarizability: 33.601254 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.22
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4