5-oxo-1-(prop-2-en-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 642252
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: C1(C(=O)NCCc2c[nH]nc2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C13H18N4O2/c1-2-5-17-9-11(6-12(17)18)13(19)14-4-3-10-7-15-16-8-10/h2,7-8,11H,1,3-6,9H2,(H,14,19)(H,15,16)
• InChIKey: YWJYEILUGSDLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(prop-2-en-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-1-(prop-2-en-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-allyl-5-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51212066
• LogD (pH = 7.4): -0.5119815
• Log P: -0.5119797
• Molar Refractivity: 72.1771 cm^3
• Polarizability: 27.027836 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -1.29
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6