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

• ChemBase ID: 851163
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: n1(c(nnc1)Cc1ccccc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cnnc1Cc1ccccc1
• InChI: InChI=1S/C17H15N3O/c1-13(21)15-7-9-16(10-8-15)20-12-18-19-17(20)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
• InChIKey: NAQZVJWAENZQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.441006
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2907078
• LogD (pH = 7.4): 2.2910068
• Log P: 2.2910106
• Molar Refractivity: 93.788 cm^3
• Polarizability: 31.639267 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -3.61
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4