4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 478038
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: n1c([nH]c(c1c1cc(Cl)ccc1)C)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1nc([nH]c1C)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C17H20ClN3O/c1-10(2)21-9-13(8-15(21)22)17-19-11(3)16(20-17)12-5-4-6-14(18)7-12/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)
• InChIKey: XPIVHZGUGQNCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• Synonyms: 4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Log P: 2.8339696
• Molar Refractivity: 87.9364 cm^3
• Polarizability: 35.08544 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.448171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2873921
• LogD (pH = 7.4): 2.8193395

供应商提供(Chembridge)

• Log P: 2.4
• LOG S: -3.57
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1