ethyl 2-oxo-5-{6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 764219
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: c12c(C(c3c([nH]c(=O)[nH]3)C(=O)OCC)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C1CC(=O)Nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H17N5O4/c1-2-27-17(25)15-14(21-18(26)22-15)11-8-13(24)20-16-12(11)9-19-23(16)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,20,24)(H2,21,22,26)
• InChIKey: BTQSBDMKPQICCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.881212
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.97946227
• LogD (pH = 7.4): 0.9666185
• Log P: 0.97965103
• Molar Refractivity: 98.178 cm^3
• Polarizability: 36.643696 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.82
• LOG S: -3.43
• Polar Surface Area: 121.87 Å^2
• Rotatable Bonds: 5