2-(1H-pyrazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide

• ChemBase ID: 736239
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H22N4O3S/c1-2-12(17-10-5-6-15-17)13(18)14-7-11-21(19,20)16-8-3-4-9-16/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,14,18)
• InChIKey: LOACSGAMBWMKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31443086
• LogD (pH = 7.4): -0.31432772
• Log P: -0.31432638
• Molar Refractivity: 90.3389 cm^3
• Polarizability: 31.420498 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: 0.28
• LOG S: -3.04
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6