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

• ChemBase ID: 752818
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(n(C2CC(=O)N(C2)C(C)C)ccn1)c1n(ccn1)C
• Canonical SMILES: CC(N1CC(CC1=O)n1ccnc1c1nccn1C)C
• InChI: InChI=1S/C14H19N5O/c1-10(2)19-9-11(8-12(19)20)18-7-5-16-14(18)13-15-4-6-17(13)3/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: VCNNJEMDEFJKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-isopropyl-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]pyrrolidin-2-one
• Synonyms: 1-isopropyl-4-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48221713
• LogD (pH = 7.4): 0.60121167
• Log P: 0.6030037
• Molar Refractivity: 96.0962 cm^3
• Polarizability: 28.698847 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -1.87
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3