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

• ChemBase ID: 735010
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: n1n(c(nc1c1ccccc1)CCC1C(=O)OCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1OCCC1CCc1nc(nn1c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C20H18FN3O2/c21-16-7-9-17(10-8-16)24-18(11-6-15-12-13-26-20(15)25)22-19(23-24)14-4-2-1-3-5-14/h1-5,7-10,15H,6,11-13H2
• InChIKey: KMNLGFWTVWFICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4051423
• LogD (pH = 7.4): 4.4051466
• Log P: 4.4051466
• Molar Refractivity: 106.7683 cm^3
• Polarizability: 37.528885 Å^3
• Polar Surface Area: 57.01 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: 3.24
• LOG S: -4.53
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5