N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}oxan-4-amine

• ChemBase ID: 319391
• Molecular Formular: C17H22FN3O
• Molecular Mass: 303.3744832
• Monoisotopic Mass: 303.17469056
• SMILES: n1(c(c(cn1)C(NC1CCOCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CCOCC1)C
• InChI: InChI=1S/C17H22FN3O/c1-12(20-15-6-8-22-9-7-15)17-11-19-21(13(17)2)16-5-3-4-14(18)10-16/h3-5,10-12,15,20H,6-9H2,1-2H3
• InChIKey: PQTKDNBZXMSWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}oxan-4-amine
• IUPAC Traditional name: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}oxan-4-amine
• Synonyms: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.809779
• LogD (pH = 7.4): 0.4001795
• Log P: 2.3374376
• Molar Refractivity: 85.9281 cm^3
• Polarizability: 33.19475 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.54
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4