3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase ID: 358124
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCC1(NC(=O)CC1)Cc1occc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C23H26N4O3/c1-17(18-15-24-27(16-18)19-6-3-2-4-7-19)25-21(28)9-11-23(12-10-22(29)26-23)14-20-8-5-13-30-20/h2-8,13,15-17H,9-12,14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: ASPHUGASFSSNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[1-(1-phenylpyrazol-4-yl)ethyl]propanamide
• Synonyms: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8958333
• LogD (pH = 7.4): 1.8958628
• Log P: 1.8958633
• Molar Refractivity: 113.3376 cm^3
• Polarizability: 43.9636 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.72
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 8