1-benzyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 325390
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H22N4O3S/c22-17(18-8-11-25(23,24)21-9-4-5-10-21)16-12-19-20(14-16)13-15-6-2-1-3-7-15/h1-3,6-7,12,14H,4-5,8-11,13H2,(H,18,22)
• InChIKey: MPNUAQZIBKQFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49844795
• LogD (pH = 7.4): 0.49845916
• Log P: 0.4984597
• Molar Refractivity: 107.1052 cm^3
• Polarizability: 37.003666 Å^3
• Polar Surface Area: 84.3 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: 1.2
• LOG S: -2.87
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6