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

• ChemBase ID: 819289
• Molecular Formular: C20H16N4O2
• Molecular Mass: 344.36664
• Monoisotopic Mass: 344.12732577
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1cc2c(noc2cc1)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc2c(c1)c(C)no2)c1ccccc1
• InChI: InChI=1S/C20H16N4O2/c1-11-14-9-13(7-8-16(14)26-24-11)15-10-17(25)21-20-18(15)19(22-23-20)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H2,21,22,23,25)
• InChIKey: OFZFEKNBGHGSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.299432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9180882
• LogD (pH = 7.4): 2.9180508
• Log P: 2.9181035
• Molar Refractivity: 100.2053 cm^3
• Polarizability: 38.94237 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -4.66
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 2