1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 860790
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: n1(nc(c(c1)CN1CC(C(=O)N)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H28N4O/c1-17-10-11-18(2)22(13-17)28-16-21(23(26-28)19-7-4-3-5-8-19)15-27-12-6-9-20(14-27)24(25)29/h3-5,7-8,10-11,13,16,20H,6,9,12,14-15H2,1-2H3,(H2,25,29)
• InChIKey: NHQOZIPCAIIMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.201815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2333038
• LogD (pH = 7.4): 2.7759686
• Log P: 4.4824553
• Molar Refractivity: 117.8591 cm^3
• Polarizability: 46.855003 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -3.97