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

• ChemBase ID: 686343
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N4O4/c1-29-18-10-8-17(9-11-18)25-21(28)24(15-20(27)22-12-5-13-26)19(23-25)14-16-6-3-2-4-7-16/h2-4,6-11,26H,5,12-15H2,1H3,(H,22,27)
• InChIKey: VWSWSCVLCWIBMG-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-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(3-hydroxypropyl)acetamide
• Synonyms: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(3-hydroxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.975084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4866952
• LogD (pH = 7.4): 1.4866952
• Log P: 1.4866952
• Molar Refractivity: 107.8829 cm^3
• Polarizability: 41.34367 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -3.04
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 9