1-benzyl-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 363684
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC(C)(C)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)14-23-13-17(9-18(23)25)22-19(26)16-10-21-24(12-16)11-15-7-5-4-6-8-15/h4-8,10,12,17H,9,11,13-14H2,1-3H3,(H,22,26)
• InChIKey: BQYUNOUPKGTBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0658352
• LogD (pH = 7.4): 2.0658467
• Log P: 2.0658472
• Molar Refractivity: 111.7922 cm^3
• Polarizability: 38.386295 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: 3.59
• LOG S: -3.85
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6