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

• ChemBase ID: 515886
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: n1(nc(c(c1)CNCCNC(=O)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C21H22F2N4O/c1-14-5-3-4-6-18(14)21-16(12-24-9-10-25-15(2)28)13-27(26-21)20-8-7-17(22)11-19(20)23/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,25,28)
• InChIKey: SJVKZBUVWIJXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51129085
• LogD (pH = 7.4): 2.079206
• Log P: 3.4711769
• Molar Refractivity: 105.2995 cm^3
• Polarizability: 41.359364 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -4.47
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7