3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridin-4-amine

• ChemBase ID: 651938
• Molecular Formular: C16H14F2N4
• Molecular Mass: 300.3059664
• Monoisotopic Mass: 300.11865291
• SMILES: n1(ncc(c1)CN(c1c(F)cncc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1ccncc1F)C
• InChI: InChI=1S/C16H14F2N4/c1-21(16-6-7-19-9-15(16)18)10-12-8-20-22(11-12)14-4-2-13(17)3-5-14/h2-9,11H,10H2,1H3
• InChIKey: CNBHUSMIENNGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridin-4-amine
• IUPAC Traditional name: 3-fluoro-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylpyridin-4-amine
• Synonyms: 3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-pyridinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.53
• LOG S: -4.41
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 81.7368 cm^3
• Polarizability: 30.245596 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.284974
• LogD (pH = 7.4): 2.925315
• Log P: 2.9593127