1-cyclopentyl-4-[4-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 382183
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1c(C2CN(C(=O)C2)C2CCCC2)[nH]cc1c1c(C)cccc1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1[nH]cc(n1)c1ccccc1C
• InChI: InChI=1S/C19H23N3O/c1-13-6-2-5-9-16(13)17-11-20-19(21-17)14-10-18(23)22(12-14)15-7-3-4-8-15/h2,5-6,9,11,14-15H,3-4,7-8,10,12H2,1H3,(H,20,21)
• InChIKey: PHEKUGNFHQVXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8797026
• LogD (pH = 7.4): 3.1208766
• Log P: 3.125104
• Molar Refractivity: 90.2689 cm^3
• Polarizability: 36.201843 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: 2.11
• LOG S: -4.6
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3