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

• ChemBase ID: 847949
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(nc(nc1CCN1C(=O)CCC1)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1ccncc1C)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-15-14-21-11-9-17(15)25-18(10-13-24-12-5-8-19(24)26)22-20(23-25)16-6-3-2-4-7-16/h2-4,6-7,9,11,14H,5,8,10,12-13H2,1H3
• InChIKey: YMYYNQHDLHQBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7368735
• LogD (pH = 7.4): 2.2894228
• Log P: 2.7293859
• Molar Refractivity: 111.6248 cm^3
• Polarizability: 39.19579 Å^3
• Polar Surface Area: 63.91 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: 2.23
• LOG S: -3.64
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5