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

• ChemBase ID: 487517
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1c(n(nc1COc1c(Cl)cccc1)CCO)CCN1C(=O)CCC1
• Canonical SMILES: OCCn1nc(nc1CCN1CCCC1=O)COc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O3/c18-13-4-1-2-5-14(13)25-12-15-19-16(22(20-15)10-11-23)7-9-21-8-3-6-17(21)24/h1-2,4-5,23H,3,6-12H2
• InChIKey: DHAYTJBFNKDOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-chlorophenoxymethyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[5-(2-chlorophenoxymethyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[3-[(2-chlorophenoxy)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3288034
• LogD (pH = 7.4): 1.328813
• Log P: 1.3288131
• Molar Refractivity: 105.5547 cm^3
• Polarizability: 36.08091 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.6
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8