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

• ChemBase ID: 387096
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H18N6O2/c21-14-19(7-8-22-14)6-5-18-3-2-16-13(18)12-9-11-10-15-1-4-20(11)17-12/h2-3,9,15H,1,4-8,10H2
• InChIKey: SRRUMNCZTGNZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4631474
• LogD (pH = 7.4): -0.6512025
• Log P: -0.08293745
• Molar Refractivity: 100.6439 cm^3
• Polarizability: 30.881691 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.9
• LOG S: -0.08
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4