2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 505283
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1n[nH]c(n1)NC(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C17H21N5O2/c1-4-9-22(11-14-8-6-5-7-12(14)2)16(24)10-15-19-17(21-20-15)18-13(3)23/h4-8H,1,9-11H2,2-3H3,(H2,18,19,20,21,23)
• InChIKey: VZUXUDXIQPGVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: 2-[5-(acetylamino)-1H-1,2,4-triazol-3-yl]-N-allyl-N-(2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.796251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.614914
• LogD (pH = 7.4): 1.9818769
• Log P: 2.635715
• Molar Refractivity: 94.6564 cm^3
• Polarizability: 34.52418 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.78
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7