N-(1,1-dioxo-1λ6-thiolan-3-yl)-6-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 654300
• Molecular Formular: C17H15FN4O3S
• Molecular Mass: 374.3894032
• Monoisotopic Mass: 374.08488958
• SMILES: S1(=O)(=O)CC(NC(=O)c2c3c(nc(c4c[nH]nc4)c2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H15FN4O3S/c18-11-1-2-15-13(5-11)14(6-16(22-15)10-7-19-20-8-10)17(23)21-12-3-4-26(24,25)9-12/h1-2,5-8,12H,3-4,9H2,(H,19,20)(H,21,23)
• InChIKey: GKXUYNWCNFSRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-6-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.292112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46520638
• LogD (pH = 7.4): 0.46525583
• Log P: 0.46526206
• Molar Refractivity: 93.1734 cm^3
• Polarizability: 38.02776 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.69
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3