1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 665029
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2/c1-3-18-20(22-13-27-18)21(26)25-10-4-5-16(12-25)19-17(11-23-24-19)15-8-6-14(2)7-9-15/h6-9,11,13,16H,3-5,10,12H2,1-2H3,(H,23,24)
• InChIKey: YEJPVGISQSOXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9406214
• LogD (pH = 7.4): 2.940687
• Log P: 2.9406877
• Molar Refractivity: 105.447 cm^3
• Polarizability: 40.34387 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.91
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4