1-{2-[1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 470049
• Molecular Formular: C17H18ClFN4O
• Molecular Mass: 348.8024232
• Monoisotopic Mass: 348.11531712
• SMILES: n1(nc(nc1CCN1C(=O)CCC1)C1CC1)c1c(c(Cl)ccc1)F
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1cccc(c1F)Cl)C1CC1
• InChI: InChI=1S/C17H18ClFN4O/c18-12-3-1-4-13(16(12)19)23-14(20-17(21-23)11-6-7-11)8-10-22-9-2-5-15(22)24/h1,3-4,11H,2,5-10H2
• InChIKey: YSJYNZYWLPDEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0463412
• LogD (pH = 7.4): 3.0463622
• Log P: 3.0463624
• Molar Refractivity: 90.3742 cm^3
• Polarizability: 34.38598 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -3.98
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5