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

• ChemBase ID: 820669
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)Cl)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)Cl)NC1CC1
• InChI: InChI=1S/C20H19ClN4O2/c21-15-6-10-17(11-7-15)25-20(27)24(13-19(26)22-16-8-9-16)18(23-25)12-14-4-2-1-3-5-14/h1-7,10-11,16H,8-9,12-13H2,(H,22,26)
• InChIKey: YRMKYKWDLWPTMA-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-cyclopropylacetamide
• IUPAC Traditional name: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-N-cyclopropylacetamide
• Synonyms: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3441179
• LogD (pH = 7.4): 3.3441179
• Log P: 3.3441179
• Molar Refractivity: 102.278 cm^3
• Polarizability: 39.34071 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.97
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 6