1-(3-hydroxyphenyl)-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 363376
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)CC(c2nc(n[nH]2)CCc2ccccc2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-17-8-4-7-16(12-17)24-13-15(11-19(24)26)20-21-18(22-23-20)10-9-14-5-2-1-3-6-14/h1-8,12,15,25H,9-11,13H2,(H,21,22,23)
• InChIKey: KPGFJLNOADXSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]pyrrolidin-2-one
• Synonyms: 1-(3-hydroxyphenyl)-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.22465
• LogD (pH = 7.4): 3.2044768
• Log P: 3.224994
• Molar Refractivity: 99.6628 cm^3
• Polarizability: 37.40711 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.710598

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.92
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5