1-tert-butyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 497010
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ncc(c1)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCn1ncc(c1)C
• InChI: InChI=1S/C15H24N4O2/c1-11-8-17-18(9-11)6-5-16-14(21)12-7-13(20)19(10-12)15(2,3)4/h8-9,12H,5-7,10H2,1-4H3,(H,16,21)
• InChIKey: HNARSGSKTWITMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23629312
• LogD (pH = 7.4): 0.23641263
• Log P: 0.23641416
• Molar Refractivity: 91.7986 cm^3
• Polarizability: 30.868778 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -2.75
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5