1-{2-[1-benzyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethan-1-one

• ChemBase ID: 706058
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(n(nc(n1)COCC)Cc1ccccc1)c1c(C(=O)C)cccc1
• Canonical SMILES: CCOCc1nc(n(n1)Cc1ccccc1)c1ccccc1C(=O)C
• InChI: InChI=1S/C20H21N3O2/c1-3-25-14-19-21-20(18-12-8-7-11-17(18)15(2)24)23(22-19)13-16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3
• InChIKey: OEJNRGPNHCHHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-benzyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[2-benzyl-5-(ethoxymethyl)-1,2,4-triazol-3-yl]phenyl}ethanone
• Synonyms: 1-{2-[1-benzyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.616864
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5539606
• LogD (pH = 7.4): 3.5539658
• Log P: 3.553966
• Molar Refractivity: 120.0789 cm^3
• Polarizability: 37.83568 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.11
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 7