N-(dimethyl-1,2-oxazol-4-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carboxamide

• ChemBase ID: 532133
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)Nc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1cccc2)Nc1c(C)noc1C
• InChI: InChI=1S/C17H20N6O2/c1-11-15(12(2)25-21-11)18-17(24)22-9-6-13(7-10-22)16-20-19-14-5-3-4-8-23(14)16/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,24)
• InChIKey: DSDPAPIIGBTMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carboxamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.716384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23865142
• LogD (pH = 7.4): 0.23865683
• Log P: 0.23885852
• Molar Refractivity: 96.9058 cm^3
• Polarizability: 34.2226 Å^3
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.45
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 2