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

• ChemBase ID: 329178
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1ccc(n2cnnc2)cc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc(cc1)n1cnnc1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-11(2)8-15-21-17(25-22-15)12(3)20-16(24)13-4-6-14(7-5-13)23-9-18-19-10-23/h4-7,9-12H,8H2,1-3H3,(H,20,24)
• InChIKey: YRQKZJCKAWWNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7024527
• LogD (pH = 7.4): 1.7025868
• Log P: 1.7025886
• Molar Refractivity: 105.6482 cm^3
• Polarizability: 35.06512 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -2.9
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6