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

• ChemBase ID: 818158
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: n1nn(cc1C1COCC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C13H20N4O2/c18-13-3-1-5-16(13)6-2-7-17-9-12(14-15-17)11-4-8-19-10-11/h9,11H,1-8,10H2
• InChIKey: RSOGXDWYDBGERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18355712
• LogD (pH = 7.4): -0.1835537
• Log P: -0.18355365
• Molar Refractivity: 81.9566 cm^3
• Polarizability: 26.930868 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.77
• LOG S: -1.78
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5