2-methanesulfonyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 515502
• Molecular Formular: C11H19N3O3S
• Molecular Mass: 273.35186
• Monoisotopic Mass: 273.11471248
• SMILES: n1(c(NC(=O)CS(=O)(=O)C)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C11H19N3O3S/c1-8(2)9(3)14-10(5-6-12-14)13-11(15)7-18(4,16)17/h5-6,8-9H,7H2,1-4H3,(H,13,15)
• InChIKey: RNNMOSVYUAPZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• Synonyms: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.103103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24572988
• LogD (pH = 7.4): 0.23740174
• Log P: 0.24591038
• Molar Refractivity: 80.9656 cm^3
• Polarizability: 27.232962 Å^3
• Polar Surface Area: 81.06 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: 0.21
• LOG S: -3.74
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5