{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 399927
• Molecular Formular: C16H17FN4O
• Molecular Mass: 300.3307832
• Monoisotopic Mass: 300.1386394
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccon1
• InChI: InChI=1S/C16H17FN4O/c1-20(11-13-7-8-22-19-13)9-12-10-21(2)18-16(12)14-5-3-4-6-15(14)17/h3-8,10H,9,11H2,1-2H3
• InChIKey: PUSQLFRYNXYIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4449543
• LogD (pH = 7.4): 2.606276
• Log P: 2.6887708
• Molar Refractivity: 94.0171 cm^3
• Polarizability: 32.122383 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -2.27
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5