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

• ChemBase ID: 326281
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H24N4O3S/c1-11-12(2)16-18(13(11)3)10-14(19)15-6-9-22(20,21)17-7-4-5-8-17/h4-10H2,1-3H3,(H,15,19)
• InChIKey: DXUWKZZFFJSIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• Synonyms: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56350845
• LogD (pH = 7.4): -0.56128854
• Log P: -0.5612601
• Molar Refractivity: 96.1034 cm^3
• Polarizability: 33.023735 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.26
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5