5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-oxazole

• ChemBase ID: 517416
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c1(c2n(c3cc(c4ocnc4)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1cc(cc(c1)n1ccnc1c1nn2c(c1)CNCC2)c1cnco1
• InChI: InChI=1S/C18H16N6O/c1-2-13(17-11-20-12-25-17)8-14(3-1)23-6-5-21-18(23)16-9-15-10-19-4-7-24(15)22-16/h1-3,5-6,8-9,11-12,19H,4,7,10H2
• InChIKey: QOQBMOXGRLEZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-oxazole
• IUPAC Traditional name: 5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,3-oxazole
• Synonyms: 2-{1-[3-(1,3-oxazol-5-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9416127
• LogD (pH = 7.4): 0.8239114
• Log P: 1.3908339
• Molar Refractivity: 124.519 cm^3
• Polarizability: 37.689594 Å^3
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -1.44
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 3