2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 831809
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2nc(no2)C(C)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)c1nn2c(n1)nccc2
• InChI: InChI=1S/C16H19N7O2/c1-10(2)12-18-14(25-21-12)11-6-3-4-8-22(11)15(24)13-19-16-17-7-5-9-23(16)20-13/h5,7,9-11H,3-4,6,8H2,1-2H3
• InChIKey: UKRSWKGNYHRNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7225313
• LogD (pH = 7.4): 2.7225313
• Log P: 2.7225313
• Molar Refractivity: 102.4064 cm^3
• Polarizability: 33.10609 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.26
• LOG S: -2.78
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 3