4-(6-phenoxypyridin-3-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 449205
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: c12c(NC(=O)CC1c1cnc(Oc3ccccc3)cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C17H14N4O2/c22-15-8-13(14-10-19-21-17(14)20-15)11-6-7-16(18-9-11)23-12-4-2-1-3-5-12/h1-7,9-10,13H,8H2,(H2,19,20,21,22)
• InChIKey: QJUJBCDJIYSFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7130778
• LogD (pH = 7.4): 2.7131226
• Log P: 2.7131557
• Molar Refractivity: 87.2278 cm^3
• Polarizability: 32.156628 Å^3
• Polar Surface Area: 79.9 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: 2.34
• LOG S: -3.43
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3