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

• ChemBase ID: 540742
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C20H21ClN4O2/c1-3-14(2)22-18(26)13-24-19(15-9-5-4-6-10-15)23-25(20(24)27)17-12-8-7-11-16(17)21/h4-12,14H,3,13H2,1-2H3,(H,22,26)
• InChIKey: NLGIJWNRMZTNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1942935
• LogD (pH = 7.4): 4.1942935
• Log P: 4.1942935
• Molar Refractivity: 104.7068 cm^3
• Polarizability: 40.06764 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: 2.17
• LOG S: -3.86
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 6