1-{3-[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl}pyrrolidin-2-one

• ChemBase ID: 788902
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(n(ncn1)c1ccc(cc1)OC)c1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)n1ncnc1c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C19H18N4O2/c1-25-17-9-7-15(8-10-17)23-19(20-13-21-23)14-4-2-5-16(12-14)22-11-3-6-18(22)24/h2,4-5,7-10,12-13H,3,6,11H2,1H3
• InChIKey: LNMUZDJVPNZFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5683856
• LogD (pH = 7.4): 2.5684226
• Log P: 2.568423
• Molar Refractivity: 106.0328 cm^3
• Polarizability: 37.138943 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.17
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4