N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 749500
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1nc(n2cnnc2)ccc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cccc(n1)n1cnnc1)C)C
• InChI: InChI=1S/C16H19N7O2/c1-10(2)7-13-21-16(25-22-13)11(3)19-15(24)12-5-4-6-14(20-12)23-8-17-18-9-23/h4-6,8-11H,7H2,1-3H3,(H,19,24)
• InChIKey: MAGZHLFCJYOERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604127
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4822079
• LogD (pH = 7.4): 1.4823083
• Log P: 1.4823096
• Molar Refractivity: 103.4328 cm^3
• Polarizability: 33.56795 Å^3
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.34
• LOG S: -3.29
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 6