2-[3-(furan-2-yl)-5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 402012
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c1(nc(n(n1)CCO)CCCc1nc(no1)c1ccncc1)c1occc1
• Canonical SMILES: OCCn1nc(nc1CCCc1onc(n1)c1ccncc1)c1ccco1
• InChI: InChI=1S/C18H18N6O3/c25-11-10-24-15(20-18(22-24)14-3-2-12-26-14)4-1-5-16-21-17(23-27-16)13-6-8-19-9-7-13/h2-3,6-9,12,25H,1,4-5,10-11H2
• InChIKey: HBSLRCONLXHKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(furan-2-yl)-5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-{3-(2-furyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.130021
• LogD (pH = 7.4): 2.1306207
• Log P: 2.1306283
• Molar Refractivity: 129.8901 cm^3
• Polarizability: 37.126053 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.32
• LOG S: -3.0
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 8