2-oxo-1-phenyl-N-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase ID: 415697
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C1(=O)N(CCC1C(=O)NCCCn1nccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C17H20N4O2/c22-16(18-9-4-11-20-12-5-10-19-20)15-8-13-21(17(15)23)14-6-2-1-3-7-14/h1-3,5-7,10,12,15H,4,8-9,11,13H2,(H,18,22)
• InChIKey: KJZLWISMQZWTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenyl-N-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 2-oxo-1-phenyl-N-[3-(pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide
• Synonyms: 2-oxo-1-phenyl-N-[3-(1H-pyrazol-1-yl)propyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.127437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74284214
• LogD (pH = 7.4): 0.7429757
• Log P: 0.7429782
• Molar Refractivity: 97.8006 cm^3
• Polarizability: 33.147507 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.2
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6