N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoro-N-methylquinoline-4-carboxamide

• ChemBase ID: 360460
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: c1(C(=O)N(CC)C)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)F
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(CC)C)F
• InChI: InChI=1S/C18H19FN4O/c1-4-22(3)18(24)15-9-17(12-10-20-23(5-2)11-12)21-16-7-6-13(19)8-14(15)16/h6-11H,4-5H2,1-3H3
• InChIKey: IPRZCQQSOHCLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoro-N-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methylquinoline-4-carboxamide
• Synonyms: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoro-N-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7461076
• LogD (pH = 7.4): 2.746146
• Log P: 2.7461464
• Molar Refractivity: 102.2323 cm^3
• Polarizability: 36.320496 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.72
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4