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

• ChemBase ID: 655935
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n1c(n[nH]c1CNC(=O)c1cc(NC(=O)C)ccc1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-12(24)20-15-9-5-8-14(10-15)18(25)19-11-16-21-17(23-22-16)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,19,25)(H,20,24)(H,21,22,23)
• InChIKey: PJSYQJJLOYBTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.050637
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2273133
• LogD (pH = 7.4): 2.1436095
• Log P: 2.2285078
• Molar Refractivity: 107.1083 cm^3
• Polarizability: 35.673836 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -3.11
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5