2-[3-(1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine

• ChemBase ID: 823102
• Molecular Formular: C22H16N6O
• Molecular Mass: 380.40204
• Monoisotopic Mass: 380.13855916
• SMILES: n1n(ccc1c1cc(c2nccnc2)ccc1)Cc1cc(no1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1noc(c1)Cn1ccc(n1)c1cccc(c1)c1nccnc1
• InChI: InChI=1S/C22H16N6O/c1-2-17(12-18(3-1)22-14-24-9-10-25-22)20-6-11-28(26-20)15-19-13-21(27-29-19)16-4-7-23-8-5-16/h1-14H,15H2
• InChIKey: DRIRJBVTGPRFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine
• IUPAC Traditional name: 2-[3-(1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazol-3-yl)phenyl]pyrazine
• Synonyms: 2-[3-(1-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazol-3-yl)phenyl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8513362
• LogD (pH = 7.4): 2.856272
• Log P: 2.8563354
• Molar Refractivity: 118.7154 cm^3
• Polarizability: 44.715572 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.52
• LOG S: -4.13
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5