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

• ChemBase ID: 434798
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H23N5O2/c1-10(2)15-18-16(24-21-15)14-5-3-4-8-22(14)17(23)13-9-12(19-20-13)11-6-7-11/h9-11,14H,3-8H2,1-2H3,(H,19,20)
• InChIKey: CXDDWLGKELZIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6749935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7009418
• LogD (pH = 7.4): 2.698822
• Log P: 2.701058
• Molar Refractivity: 90.7542 cm^3
• Polarizability: 33.378708 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.29
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4