1-(furan-2-ylmethyl)-4-[2-(2-phenylethynyl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 596367
• Molecular Formular: C21H15N3O
• Molecular Mass: 325.3633
• Monoisotopic Mass: 325.12151212
• SMILES: c1(nnn(c1)Cc1occc1)c1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)C#Cc1ccccc1c1nnn(c1)Cc1ccco1
• InChI: InChI=1S/C21H15N3O/c1-2-7-17(8-3-1)12-13-18-9-4-5-11-20(18)21-16-24(23-22-21)15-19-10-6-14-25-19/h1-11,14,16H,15H2
• InChIKey: NKSFTRGSAKTREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-[2-(2-phenylethynyl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-[2-(2-phenylethynyl)phenyl]-1,2,3-triazole
• Synonyms: 1-(2-furylmethyl)-4-[2-(phenylethynyl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.959094
• LogD (pH = 7.4): 4.959095
• Log P: 4.959095
• Molar Refractivity: 102.9227 cm^3
• Polarizability: 37.635075 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.87
• LOG S: -5.73
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 5