3-({6-oxo-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 342454
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2Cn1c(=O)oc2c1cccc2
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)Cn1c(=O)oc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c25-16-10-13(11-24-14-8-4-5-9-15(14)27-20(24)26)17-18(22-23-19(17)21-16)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H2,21,22,23,25)
• InChIKey: ORIPRFPMJPULIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-oxo-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-({6-oxo-3-phenyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.323006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6250372
• LogD (pH = 7.4): 2.625001
• Log P: 2.6250508
• Molar Refractivity: 100.7196 cm^3
• Polarizability: 38.481236 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.21
• Polar Surface Area: 92.92 Å^2
• Rotatable Bonds: 3