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

• ChemBase ID: 730499
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(c2cc(no2)C(=O)N2CC(c3ncc[nH]3)CCC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N6O2/c1-11-13(9-20-22(11)2)15-8-14(21-25-15)17(24)23-7-3-4-12(10-23)16-18-5-6-19-16/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,18,19)
• InChIKey: LLNPPXLXSQJDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10962065
• LogD (pH = 7.4): 0.6037589
• Log P: 0.64648616
• Molar Refractivity: 104.1043 cm^3
• Polarizability: 35.360035 Å^3
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -1.93
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 3