3-(4-phenyl-1H-pyrazol-5-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase ID: 690885
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-7-17-12-19(24-27-17)21(26)25-11-6-10-16(14-25)20-18(13-22-23-20)15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,2,6-7,10-11,14H2,1H3,(H,22,23)
• InChIKey: GLRNJEHSADWVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-phenyl-2H-pyrazol-3-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• Synonyms: 3-(4-phenyl-1H-pyrazol-5-yl)-1-[(5-propylisoxazol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.294423
• LogD (pH = 7.4): 3.2944882
• Log P: 3.294489
• Molar Refractivity: 105.7394 cm^3
• Polarizability: 40.425793 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.93
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5