6-fluoro-2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase ID: 839672
• Molecular Formular: C22H19FN4O2
• Molecular Mass: 390.4102632
• Monoisotopic Mass: 390.14920409
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(C)C)F
• InChI: InChI=1S/C22H19FN4O2/c1-26(2)22(28)17-11-19(25-18-9-8-15(23)10-16(17)18)14-12-24-27(13-14)20-6-4-5-7-21(20)29-3/h4-13H,1-3H3
• InChIKey: SWKBJQBGHZHZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-[1-(2-methoxyphenyl)pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• Synonyms: 6-fluoro-2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5327997
• LogD (pH = 7.4): 3.5328176
• Log P: 3.5328178
• Molar Refractivity: 108.6566 cm^3
• Polarizability: 43.677002 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -5.05
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4