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

• ChemBase ID: 363054
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Cc1nc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1[nH]nc(n1)c1ccccc1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H17N7O/c1-9(14-17-10(2)19-21-14)16-13(23)8-12-18-15(22-20-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,16,23)(H,17,19,21)(H,18,20,22)
• InChIKey: OTHOSDXHWPEZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3682437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.069108
• LogD (pH = 7.4): 1.7656697
• Log P: 2.0750833
• Molar Refractivity: 97.7537 cm^3
• Polarizability: 32.396797 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.68
• LOG S: -2.05
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5