1-tert-butyl-N-ethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 674084
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(=O)CC(C(=O)N(CCn2nccc2)CC)C1)C(C)(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C16H26N4O2/c1-5-18(9-10-19-8-6-7-17-19)15(22)13-11-14(21)20(12-13)16(2,3)4/h6-8,13H,5,9-12H2,1-4H3
• InChIKey: BMJMUTJVSFVNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30334398
• LogD (pH = 7.4): 0.3034751
• Log P: 0.30347678
• Molar Refractivity: 96.4027 cm^3
• Polarizability: 32.78044 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.5
• LOG S: -1.86
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6