N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 584058
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(19-7-5-6-13(19)20)14(21)16-9-11-8-12(18-17-11)15(2,3)4/h8,10H,5-7,9H2,1-4H3,(H,16,21)(H,17,18)
• InChIKey: UKQFBBBWYXMQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6826169
• LogD (pH = 7.4): 0.68273234
• Log P: 0.6827342
• Molar Refractivity: 80.7732 cm^3
• Polarizability: 30.863821 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.66
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5