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

• ChemBase ID: 407160
• Molecular Formular: C20H21ClN4O3
• Molecular Mass: 400.85874
• Monoisotopic Mass: 400.13021823
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)Cl)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O3/c21-16-7-9-17(10-8-16)25-20(28)24(14-19(27)22-11-4-12-26)18(23-25)13-15-5-2-1-3-6-15/h1-3,5-10,26H,4,11-14H2,(H,22,27)
• InChIKey: MXGVURSSIKJEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2484112
• LogD (pH = 7.4): 2.2484112
• Log P: 2.2484112
• Molar Refractivity: 106.2245 cm^3
• Polarizability: 40.70754 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.57
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 8