4-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 636143
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c2c(n3nccc3)ccc(c2)C)n(C2CC(=O)N(C2)C(C)C)ccn1
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1C1CC(=O)N(C1)C(C)C)n1cccn1
• InChI: InChI=1S/C20H23N5O/c1-14(2)24-13-16(12-19(24)26)23-10-8-21-20(23)17-11-15(3)5-6-18(17)25-9-4-7-22-25/h4-11,14,16H,12-13H2,1-3H3
• InChIKey: MBOKCNNQDRXPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-isopropyl-4-{2-[5-methyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}pyrrolidin-2-one
• Synonyms: 1-isopropyl-4-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2449784
• LogD (pH = 7.4): 2.7064736
• Log P: 2.7194927
• Molar Refractivity: 111.6822 cm^3
• Polarizability: 39.627476 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.78
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4