N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 582654
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C1(=O)N(CC(C1)NC(=O)Cn1nccc1)CCCc1ccccc1
• Canonical SMILES: O=C(Cn1cccn1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-17(14-22-11-5-9-19-22)20-16-12-18(24)21(13-16)10-4-8-15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,20,23)
• InChIKey: AGDLLUIXMJVSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-(pyrazol-1-yl)acetamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9970609
• LogD (pH = 7.4): 0.9971718
• Log P: 0.9971733
• Molar Refractivity: 101.8343 cm^3
• Polarizability: 34.99729 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.99
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7