5-methyl-3-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole

• ChemBase ID: 549380
• Molecular Formular: C20H16N6O
• Molecular Mass: 356.38064
• Monoisotopic Mass: 356.13855916
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(cc2)Cc2noc(c2)C)ccc1
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C20H16N6O/c1-14-10-17(24-27-14)13-25-9-6-19(23-25)16-5-2-4-15(11-16)18-12-22-26-8-3-7-21-20(18)26/h2-12H,13H2,1H3
• InChIKey: QCAHEFPTORRWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 5-methyl-3-{[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 3-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1310627
• LogD (pH = 7.4): 3.1311839
• Log P: 3.1311855
• Molar Refractivity: 123.2595 cm^3
• Polarizability: 40.20762 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -4.43
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 4