1-(2-aminoethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 536752
• Molecular Formular: C12H13N7O3
• Molecular Mass: 303.27672
• Monoisotopic Mass: 303.10798731
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C12H13N7O3/c13-3-4-19-7-8(16-18-19)11(20)14-6-10-15-12(22-17-10)9-2-1-5-21-9/h1-2,5,7H,3-4,6,13H2,(H,14,20)
• InChIKey: DBECFOIXBDBDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6259954
• LogD (pH = 7.4): -2.6548429
• Log P: -0.63557565
• Molar Refractivity: 97.1032 cm^3
• Polarizability: 28.107742 Å^3
• Polar Surface Area: 137.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.64
• LOG S: -1.32
• Polar Surface Area: 137.89 Å^2
• Rotatable Bonds: 6