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

• ChemBase ID: 424078
• Molecular Formular: C19H17F2N5O
• Molecular Mass: 369.3679864
• Monoisotopic Mass: 369.14011663
• SMILES: n1n(c(nc1c1ncccc1)CCN1C(=O)CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1ccc(c(c1)F)F)c1ccccn1
• InChI: InChI=1S/C19H17F2N5O/c20-14-7-6-13(12-15(14)21)26-17(8-11-25-10-3-5-18(25)27)23-19(24-26)16-4-1-2-9-22-16/h1-2,4,6-7,9,12H,3,5,8,10-11H2
• InChIKey: LATMAQLPEMWWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9106333
• LogD (pH = 7.4): 2.9106333
• Log P: 2.9106333
• Molar Refractivity: 106.6444 cm^3
• Polarizability: 36.78962 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: 2.65
• LOG S: -4.16
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5