1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 606523
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2/c1-3-17-11-19(27-24-17)21(26)25-10-4-5-16(13-25)20-18(12-22-23-20)15-8-6-14(2)7-9-15/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,22,23)
• InChIKey: XXHBTEFSFPFZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(3-ethylisoxazol-5-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): 3.0072477
• LogD (pH = 7.4): 3.007314
• Log P: 3.007315
• Molar Refractivity: 105.9738 cm^3
• Polarizability: 40.344444 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: 2.17
• LOG S: -3.7
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4