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

• ChemBase ID: 741911
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2n(ccn2)CCN2C(=O)CCC2)n(ncc1)c1ccccc1
• Canonical SMILES: O=C1CCCN1CCn1ccnc1c1ccnn1c1ccccc1
• InChI: InChI=1S/C18H19N5O/c24-17-7-4-11-21(17)13-14-22-12-10-19-18(22)16-8-9-20-23(16)15-5-2-1-3-6-15/h1-3,5-6,8-10,12H,4,7,11,13-14H2
• InChIKey: IKJOUCCOUHIFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[2-(2-phenylpyrazol-3-yl)imidazol-1-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3272157
• LogD (pH = 7.4): 1.5769156
• Log P: 1.5815836
• Molar Refractivity: 102.4359 cm^3
• Polarizability: 36.018253 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.89
• LOG S: -2.3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5