4-[4-(3-chlorophenyl)-1H-imidazol-2-yl]-1-cyclopentylpyrrolidin-2-one

• ChemBase ID: 773931
• Molecular Formular: C18H20ClN3O
• Molecular Mass: 329.8239
• Monoisotopic Mass: 329.12948996
• SMILES: N1(C(=O)CC(c2nc(c[nH]2)c2cc(Cl)ccc2)C1)C1CCCC1
• Canonical SMILES: Clc1cccc(c1)c1c[nH]c(n1)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H20ClN3O/c19-14-5-3-4-12(8-14)16-10-20-18(21-16)13-9-17(23)22(11-13)15-6-1-2-7-15/h3-5,8,10,13,15H,1-2,6-7,9,11H2,(H,20,21)
• InChIKey: UCBDWTDHWUJKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chlorophenyl)-1H-imidazol-2-yl]-1-cyclopentylpyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(3-chlorophenyl)-1H-imidazol-2-yl]-1-cyclopentylpyrrolidin-2-one
• Synonyms: 4-[4-(3-chlorophenyl)-1H-imidazol-2-yl]-1-cyclopentyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.119874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9695234
• LogD (pH = 7.4): 3.2114813
• Log P: 3.215727
• Molar Refractivity: 90.0325 cm^3
• Polarizability: 36.276897 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: 2.64
• LOG S: -4.83
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3