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

• ChemBase ID: 430703
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)NC(CC)C)c1c(OC)cccc1
• Canonical SMILES: CCC(NC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccccc1OC)C
• InChI: InChI=1S/C22H26N4O3/c1-4-16(2)23-21(27)15-25-20(14-17-10-6-5-7-11-17)24-26(22(25)28)18-12-8-9-13-19(18)29-3/h5-13,16H,4,14-15H2,1-3H3,(H,23,27)
• InChIKey: XQDDPESNQWSCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4127429
• LogD (pH = 7.4): 3.4127429
• Log P: 3.4127429
• Molar Refractivity: 110.4166 cm^3
• Polarizability: 42.547638 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.64
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 8