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

• ChemBase ID: 588295
• Molecular Formular: C16H16ClN3O
• Molecular Mass: 301.77074
• Monoisotopic Mass: 301.09818983
• SMILES: N1(C(=O)CC(c2nc(c[nH]2)c2cc(Cl)ccc2)C1)C1CC1
• Canonical SMILES: Clc1cccc(c1)c1c[nH]c(n1)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C16H16ClN3O/c17-12-3-1-2-10(6-12)14-8-18-16(19-14)11-7-15(21)20(9-11)13-4-5-13/h1-3,6,8,11,13H,4-5,7,9H2,(H,18,19)
• InChIKey: XEDUADAMBBTDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.119874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0803862
• LogD (pH = 7.4): 2.3223438
• Log P: 2.3265898
• Molar Refractivity: 80.8305 cm^3
• Polarizability: 32.592876 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: 1.53
• LOG S: -3.79
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3