2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 775871
• Molecular Formular: C16H14N6O3
• Molecular Mass: 338.32076
• Monoisotopic Mass: 338.11273834
• SMILES: c1(nc([nH]n1)CNC(=O)Cc1cc2c(OCO2)cc1)c1nccnc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H14N6O3/c23-15(6-10-1-2-12-13(5-10)25-9-24-12)19-8-14-20-16(22-21-14)11-7-17-3-4-18-11/h1-5,7H,6,8-9H2,(H,19,23)(H,20,21,22)
• InChIKey: AXWMEOKVUPDEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.24681
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5808047
• LogD (pH = 7.4): 0.5255167
• Log P: 0.58156055
• Molar Refractivity: 97.3778 cm^3
• Polarizability: 33.595524 Å^3
• Polar Surface Area: 114.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.46
• LOG S: -2.06
• Polar Surface Area: 114.91 Å^2
• Rotatable Bonds: 5