N-[3-(furan-2-yl)-3-phenylpropyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 580578
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1([nH]nnc1)C(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nnc1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2/c21-16(14-11-18-20-19-14)17-9-8-13(15-7-4-10-22-15)12-5-2-1-3-6-12/h1-7,10-11,13H,8-9H2,(H,17,21)(H,18,19,20)
• InChIKey: LCIWVLIMHROYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(2-furyl)-3-phenylpropyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1623383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6684891
• LogD (pH = 7.4): 0.6426785
• Log P: 1.7516904
• Molar Refractivity: 83.0351 cm^3
• Polarizability: 30.692276 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.21
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6