2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase ID: 457752
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: n1(nc(c(c1)CN(CC(=O)NC)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CNC(=O)CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H22F2N4O/c1-14-6-4-5-7-17(14)21-15(11-26(3)13-20(28)24-2)12-27(25-21)19-9-8-16(22)10-18(19)23/h4-10,12H,11,13H2,1-3H3,(H,24,28)
• InChIKey: UURHNPSUGQGRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC Traditional name: 2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• Synonyms: N~2~-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1074004
• LogD (pH = 7.4): 3.545698
• Log P: 3.727079
• Molar Refractivity: 106.0041 cm^3
• Polarizability: 41.35934 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -5.34
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6