4-{4-[2-(propan-2-yloxy)phenyl]-1H-imidazol-2-yl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 843262
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)[nH]cc1c1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1c1c[nH]c(n1)C1CN(C(=O)C1)Cc1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-15(2)28-20-9-4-3-8-18(20)19-12-24-22(25-19)16-11-21(27)26(13-16)14-17-7-5-6-10-23-17/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: BPDGAHUFEOFDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(propan-2-yloxy)phenyl]-1H-imidazol-2-yl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(2-isopropoxyphenyl)-1H-imidazol-2-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[4-(2-isopropoxyphenyl)-1H-imidazol-2-yl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.732707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.232245
• LogD (pH = 7.4): 2.4572647
• Log P: 2.460965
• Molar Refractivity: 106.3786 cm^3
• Polarizability: 42.684017 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -3.09
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6