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

• ChemBase ID: 703618
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(c2n(c3cc(N4C(=O)OCC4)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C1OCCN1c1cccc(c1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18N6O2/c25-18-23(8-9-26-18)14-3-1-2-13(10-14)22-6-5-20-17(22)16-11-15-12-19-4-7-24(15)21-16/h1-3,5-6,10-11,19H,4,7-9,12H2
• InChIKey: WTKKMBDYVWGUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9011556
• LogD (pH = 7.4): 0.8643368
• Log P: 1.4312586
• Molar Refractivity: 126.4294 cm^3
• Polarizability: 37.421173 Å^3
• Polar Surface Area: 77.21 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: -1.57
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3