2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclobutylacetamide

• ChemBase ID: 364124
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)NC1CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)NC1CCC1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-19-13-6-5-12-18(19)26-22(28)25(15-21(27)23-17-10-7-11-17)20(24-26)14-16-8-3-2-4-9-16/h2-6,8-9,12-13,17H,7,10-11,14-15H2,1H3,(H,23,27)
• InChIKey: XZHADXNXZCTVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
• IUPAC Traditional name: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
• Synonyms: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-cyclobutylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0269706
• LogD (pH = 7.4): 3.0269706
• Log P: 3.0269706
• Molar Refractivity: 108.5374 cm^3
• Polarizability: 41.82276 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.21
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 7