2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 727629
• Molecular Formular: C14H23N7O2
• Molecular Mass: 321.37812
• Monoisotopic Mass: 321.19132301
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H23N7O2/c1-4-6-7-12-19-21(14(23)20(12)5-2)9-13(22)15-8-11-16-10(3)17-18-11/h4-9H2,1-3H3,(H,15,22)(H,16,17,18)
• InChIKey: MVIIKMKIDHUXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4833055
• LogD (pH = 7.4): 1.4743153
• Log P: 1.4837646
• Molar Refractivity: 85.7655 cm^3
• Polarizability: 31.919724 Å^3
• Polar Surface Area: 106.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -1.77
• Polar Surface Area: 110.49 Å^2
• Rotatable Bonds: 8