6-fluoro-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 499285
• Molecular Formular: C17H14FN5O2
• Molecular Mass: 339.3237632
• Monoisotopic Mass: 339.11315293
• SMILES: c12n(ncc1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)F)cccn2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cnn2c1nccc2)F
• InChI: InChI=1S/C17H14FN5O2/c18-11-2-3-14-12(6-11)13(7-15(24)22-14)17(25)20-8-10-9-21-23-5-1-4-19-16(10)23/h1-6,9,13H,7-8H2,(H,20,25)(H,22,24)
• InChIKey: ZZBBNDGCSFCGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70298
• LogD (pH = 7.4): 0.7029982
• Log P: 0.7029987
• Molar Refractivity: 99.6893 cm^3
• Polarizability: 32.608307 Å^3
• Polar Surface Area: 88.39 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: -0.06
• LOG S: -2.93
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 3