ethyl 4-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase ID: 682531
• Molecular Formular: C14H16N6O4
• Molecular Mass: 332.31464
• Monoisotopic Mass: 332.12330302
• SMILES: c12c(NC(=O)CC2c2c(n[nH]c2)C(=O)OCC)[nH]nc1C(=O)NC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2c1c(n[nH]2)C(=O)NC
• InChI: InChI=1S/C14H16N6O4/c1-3-24-14(23)10-7(5-16-18-10)6-4-8(21)17-12-9(6)11(19-20-12)13(22)15-2/h5-6H,3-4H2,1-2H3,(H,15,22)(H,16,18)(H2,17,19,20,21)
• InChIKey: ZFATZEZHNFASJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{3-[(methylamino)carbonyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.36098734
• LogD (pH = 7.4): -0.5152964
• Log P: -0.35859716
• Molar Refractivity: 85.4626 cm^3
• Polarizability: 30.695448 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.747612

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.41
• LOG S: -2.58
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 5