N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxamide

• ChemBase ID: 784135
• Molecular Formular: C18H20FN5O4
• Molecular Mass: 389.3809032
• Monoisotopic Mass: 389.14993237
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)Nc1c3NC(=O)CCc3cc(c1)F)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)Nc1cc(F)cc2c1NC(=O)CC2
• InChI: InChI=1S/C18H20FN5O4/c19-11-7-10-1-2-15(26)21-16(10)13(8-11)20-18(28)23-4-3-12-14(9-23)22-24(5-6-25)17(12)27/h7-8,22,25H,1-6,9H2,(H,20,28)(H,21,26)
• InChIKey: OERZCHZLILGFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxamide
• IUPAC Traditional name: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1H,4H,5H,7H-pyrazolo[3,4-c]pyridine-6-carboxamide
• Synonyms: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1,2,3,4,5,7-hexahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844056
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6666605
• LogD (pH = 7.4): -0.6666751
• Log P: -0.66666025
• Molar Refractivity: 112.293 cm^3
• Polarizability: 36.352882 Å^3
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.42
• LOG S: -2.4
• Polar Surface Area: 119.46 Å^2
• Rotatable Bonds: 3