N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 654934
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-13-21-18(23-27-13)15-9-7-14(8-10-15)11-20-19(26)17-12-25(24-22-17)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,20,26)
• InChIKey: QBVXPGIKLJOMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.570597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.974136
• LogD (pH = 7.4): 2.97411
• Log P: 2.9741366
• Molar Refractivity: 111.4603 cm^3
• Polarizability: 37.95285 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.59
• LOG S: -4.04
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5