N-(1-fluoro-3-phenylpropan-2-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 611995
• Molecular Formular: C22H19FN4O
• Molecular Mass: 374.4108632
• Monoisotopic Mass: 374.15428947
• SMILES: c1(C(=O)NC(Cc2ccccc2)CF)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: FCC(NC(=O)c1cc(nc2c1cccc2)c1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C22H19FN4O/c23-12-17(10-15-6-2-1-3-7-15)26-22(28)19-11-21(16-13-24-25-14-16)27-20-9-5-4-8-18(19)20/h1-9,11,13-14,17H,10,12H2,(H,24,25)(H,26,28)
• InChIKey: XIKDOQUHMQUYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-fluoro-3-phenylpropan-2-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-(1-fluoro-3-phenylpropan-2-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: N-(1-benzyl-2-fluoroethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.244198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8162787
• LogD (pH = 7.4): 3.8163605
• Log P: 3.8163676
• Molar Refractivity: 106.044 cm^3
• Polarizability: 42.35784 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.02
• LOG S: -5.36
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5