3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 444260
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c25-18(4-3-14-8-15-11-20-6-7-24(15)22-14)21-12-16-9-17(23-26-16)13-2-1-5-19-10-13/h1-2,5,8-10,20H,3-4,6-7,11-12H2,(H,21,25)
• InChIKey: INQKQEFVRMAKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• Synonyms: N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2230277
• LogD (pH = 7.4): -0.53339964
• Log P: -0.09467985
• Molar Refractivity: 106.861 cm^3
• Polarizability: 37.583797 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.87
• LOG S: -1.48
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6