1-cyclopentyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 706258
• Molecular Formular: C19H21F2N3O
• Molecular Mass: 345.3863464
• Monoisotopic Mass: 345.16526875
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)C1CCCC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc([nH]c1C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H21F2N3O/c1-11-18(15-7-6-13(20)9-16(15)21)23-19(22-11)12-8-17(25)24(10-12)14-4-2-3-5-14/h6-7,9,12,14H,2-5,8,10H2,1H3,(H,22,23)
• InChIKey: FBBLJVZXNVGMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-[4-(2,4-difluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6049147
• LogD (pH = 7.4): 3.0845647
• Log P: 3.0966477
• Molar Refractivity: 90.8102 cm^3
• Polarizability: 35.509842 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.19
• LOG S: -5.21
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3