3-(3-fluorophenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 696978
• Molecular Formular: C22H19FN4O2
• Molecular Mass: 390.4102632
• Monoisotopic Mass: 390.14920409
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C22H19FN4O2/c1-14-8-9-15-4-3-7-19(21(15)26-14)29-11-10-24-22(28)18-13-25-27-20(18)16-5-2-6-17(23)12-16/h2-9,12-13H,10-11H2,1H3,(H,24,28)(H,25,27)
• InChIKey: GGMBSTJJVWSVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.684089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4566453
• LogD (pH = 7.4): 3.4583137
• Log P: 3.4605982
• Molar Refractivity: 107.7661 cm^3
• Polarizability: 42.91073 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.68
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6