3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 848203
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(C(=O)N2CC(c3nc(no3)CC(C)C)CCC2)cn(nc1)C(C)C
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)8-16-20-17(25-21-16)14-6-5-7-22(10-14)18(24)15-9-19-23(11-15)13(3)4/h9,11-14H,5-8,10H2,1-4H3
• InChIKey: PUYDLECQMICUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6066043
• LogD (pH = 7.4): 2.6066163
• Log P: 2.6066165
• Molar Refractivity: 108.1005 cm^3
• Polarizability: 35.9266 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.73
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5