N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 705247
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C19H23FN4O2/c1-4-7-24-12(3)16(11(2)23-24)10-21-19(26)15-9-18(25)22-17-6-5-13(20)8-14(15)17/h5-6,8,15H,4,7,9-10H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: BRUWKDJYPIVQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6594597
• LogD (pH = 7.4): 1.6613692
• Log P: 1.6613938
• Molar Refractivity: 109.8909 cm^3
• Polarizability: 36.282047 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.33
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5