N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 497976
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H16FN5O2/c18-12-2-1-10-5-11(16(24)21-14(10)6-12)8-20-17(25)15-7-13-9-19-3-4-23(13)22-15/h1-2,5-7,19H,3-4,8-9H2,(H,20,25)(H,21,24)
• InChIKey: AYGWTBKPGXFRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.050357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1678408
• LogD (pH = 7.4): 0.323747
• Log P: 0.5412983
• Molar Refractivity: 103.0871 cm^3
• Polarizability: 33.21496 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.21
• LOG S: -2.82
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 3