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

• ChemBase ID: 509306
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c1(c2n(c3cc4oc(=O)[nH]c4cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=c1[nH]c2c(o1)cc(cc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H14N6O2/c23-16-19-12-2-1-10(8-14(12)24-16)21-5-4-18-15(21)13-7-11-9-17-3-6-22(11)20-13/h1-2,4-5,7-8,17H,3,6,9H2,(H,19,23)
• InChIKey: HELRHAUHTRYRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0921757
• LogD (pH = 7.4): 0.6718787
• Log P: 1.2400968
• Molar Refractivity: 119.0021 cm^3
• Polarizability: 33.721836 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -0.97
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 2