[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase ID: 856705
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(nc(on1)CN(CCc1c([nH]nc1C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H27N5O/c1-17-21(18(2)27-26-17)14-15-29(3)16-22-25-24(28-30-22)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,23H,14-16H2,1-3H3,(H,26,27)
• InChIKey: PIJRXKPQLDJFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC Traditional name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0572138
• LogD (pH = 7.4): 4.423048
• Log P: 4.568463
• Molar Refractivity: 121.3558 cm^3
• Polarizability: 45.11816 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -5.15
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8