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

• ChemBase ID: 357967
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(c2n(c3cc4c(NC(=O)CO4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H16N6O2/c24-16-10-25-15-8-11(1-2-13(15)20-16)22-5-4-19-17(22)14-7-12-9-18-3-6-23(12)21-14/h1-2,4-5,7-8,18H,3,6,9-10H2,(H,20,24)
• InChIKey: GGKCVYZQMSIUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6693007
• LogD (pH = 7.4): 0.096157126
• Log P: 0.6630841
• Molar Refractivity: 123.563 cm^3
• Polarizability: 35.568043 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: -0.42
• LOG S: -2.6
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 2