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

• ChemBase ID: 357366
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cnc(n2cnnc2)cc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc(nc1)n1cnnc1)C)C
• InChI: InChI=1S/C16H19N7O2/c1-10(2)6-13-21-16(25-22-13)11(3)20-15(24)12-4-5-14(17-7-12)23-8-18-19-9-23/h4-5,7-11H,6H2,1-3H3,(H,20,24)
• InChIKey: VMDWRAZNPHYCEP-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-3-carboxamide
• IUPAC Traditional name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055762
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0947781
• LogD (pH = 7.4): 1.0951911
• Log P: 1.0951965
• Molar Refractivity: 103.8048 cm^3
• Polarizability: 33.562923 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: 0.56
• LOG S: -2.17
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 6