4-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]-1-methylpyrrolidin-2-one

• ChemBase ID: 713751
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1(c(C2CN(C(=O)C2)C)nnc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1C1CC(=O)N(C1)C)C
• InChI: InChI=1S/C15H18N4O2/c1-10-4-5-13(21-3)12(6-10)19-9-16-17-15(19)11-7-14(20)18(2)8-11/h4-6,9,11H,7-8H2,1-3H3
• InChIKey: IOEDAAHZRKUEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidin-2-one
• Synonyms: 4-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]-1-methylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50076896
• LogD (pH = 7.4): 0.5008371
• Log P: 0.500838
• Molar Refractivity: 90.7645 cm^3
• Polarizability: 30.509464 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3