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

• ChemBase ID: 455726
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1n(c(nc1c1ccccc1)CCNC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-13(24)20-10-9-18-21-19(14-5-3-2-4-6-14)22-23(18)15-7-8-16-17(11-15)26-12-25-16/h2-8,11H,9-10,12H2,1H3,(H,20,24)
• InChIKey: OJIPQMIIUHWYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.733803
• LogD (pH = 7.4): 2.7338073
• Log P: 2.7338076
• Molar Refractivity: 106.7154 cm^3
• Polarizability: 37.829918 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.51
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5