1-[1-(furan-2-yl)ethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 687556
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: n1(nnc(c1)c1ncc[nH]1)C(c1occc1)C
• Canonical SMILES: CC(n1nnc(c1)c1ncc[nH]1)c1ccco1
• InChI: InChI=1S/C11H11N5O/c1-8(10-3-2-6-17-10)16-7-9(14-15-16)11-12-4-5-13-11/h2-8H,1H3,(H,12,13)
• InChIKey: QKGDYPRDYKGSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-yl)ethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[1-(furan-2-yl)ethyl]-4-(1H-imidazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[1-(2-furyl)ethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.962337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4232275
• LogD (pH = 7.4): 1.5122696
• Log P: 1.5136753
• Molar Refractivity: 82.4251 cm^3
• Polarizability: 23.434547 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -1.35
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3