1-{2-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 498161
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1n(c(nc1C1COCC1)CCN1C(=O)CCC1)c1cnccc1
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1cccnc1)C1COCC1
• InChI: InChI=1S/C17H21N5O2/c23-16-4-2-8-21(16)9-5-15-19-17(13-6-10-24-12-13)20-22(15)14-3-1-7-18-11-14/h1,3,7,11,13H,2,4-6,8-10,12H2
• InChIKey: GJZFQKSHQLTKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[5-(oxolan-3-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[1-pyridin-3-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.33291486
• LogD (pH = 7.4): 0.4150112
• Log P: 0.41619173
• Molar Refractivity: 89.7926 cm^3
• Polarizability: 34.420696 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.19
• LOG S: -2.73
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5