methyl 6-oxo-4-(6-phenoxypyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase ID: 755090
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: c12c(NC(=O)CC2c2cnc(Oc3ccccc3)cc2)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C19H16N4O4/c1-26-19(25)17-16-13(9-14(24)21-18(16)23-22-17)11-7-8-15(20-10-11)27-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H2,21,22,23,24)
• InChIKey: SXMROGOCGJULGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-4-(6-phenoxypyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-4-(6-phenoxypyridin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• Synonyms: methyl 6-oxo-4-(6-phenoxypyridin-3-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9876704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3958762
• LogD (pH = 7.4): 2.3002245
• Log P: 2.3973165
• Molar Refractivity: 97.8209 cm^3
• Polarizability: 36.63157 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.59
• LOG S: -3.51
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 5