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

• ChemBase ID: 680477
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H19N7O3/c24-15(12-10-23(22-20-12)9-11-3-1-5-17-7-11)18-8-14-19-16(26-21-14)13-4-2-6-25-13/h2,4,6,10-11,17H,1,3,5,7-9H2,(H,18,24)
• InChIKey: SYRBXIWBKOBPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.368754
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.918025
• LogD (pH = 7.4): -2.3603325
• Log P: 0.20319638
• Molar Refractivity: 114.029 cm^3
• Polarizability: 34.693333 Å^3
• Polar Surface Area: 123.9 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: -0.25
• LOG S: -2.91
• Polar Surface Area: 123.9 Å^2
• Rotatable Bonds: 6