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

• ChemBase ID: 417466
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCCCO)CCc1ccccc1
• Canonical SMILES: OCCCNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-15-7-13-22-19(27)16-25-21(28)24(14-12-17-8-3-1-4-9-17)20(23-25)18-10-5-2-6-11-18/h1-6,8-11,26H,7,12-16H2,(H,22,27)
• InChIKey: KPYZOHILMRHYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• Synonyms: N-(3-hydroxypropyl)-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.019377
• LogD (pH = 7.4): 2.019377
• Log P: 2.019377
• Molar Refractivity: 106.9583 cm^3
• Polarizability: 40.658154 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.43
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 9