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

• ChemBase ID: 817912
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-18-11-9-17(10-12-18)25-21(27)24(14-20(26)22-16-7-8-16)19(23-25)13-15-5-3-2-4-6-15/h2-6,9-12,16H,7-8,13-14H2,1H3,(H,22,26)
• InChIKey: PTDIVJUVTXBNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9013815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.582402
• LogD (pH = 7.4): 2.582402
• Log P: 2.582402
• Molar Refractivity: 103.9364 cm^3
• Polarizability: 39.98162 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: 1.75
• LOG S: -3.45
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 7