N-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

• ChemBase ID: 851132
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(nc(c(c1)CNCCNC(=O)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H26N4O/c1-16-9-10-17(2)21(13-16)26-15-20(14-23-11-12-24-18(3)27)22(25-26)19-7-5-4-6-8-19/h4-10,13,15,23H,11-12,14H2,1-3H3,(H,24,27)
• InChIKey: BVPXCALMMYOICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide
• IUPAC Traditional name: N-[2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)ethyl]acetamide
• Synonyms: N-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.757174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73844415
• LogD (pH = 7.4): 2.3055098
• Log P: 3.6991944
• Molar Refractivity: 109.9079 cm^3
• Polarizability: 43.903446 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: 3.73
• LOG S: -4.37
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7