N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide

• ChemBase ID: 734541
• Molecular Formular: C19H18F2N4O
• Molecular Mass: 356.3692264
• Monoisotopic Mass: 356.14486766
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H18F2N4O/c1-12-2-5-16(21)8-17(12)24-18(26)11-22-9-14-10-23-25-19(14)13-3-6-15(20)7-4-13/h2-8,10,22H,9,11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: PNSZSAXKPUUCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide
• Synonyms: N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079485
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0853193
• LogD (pH = 7.4): 2.8197212
• Log P: 3.5799649
• Molar Refractivity: 97.5935 cm^3
• Polarizability: 36.996483 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.81
• LOG S: -4.2
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6