3-methanesulfonamido-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 453271
• Molecular Formular: C12H22N4O3S
• Molecular Mass: 302.39308
• Monoisotopic Mass: 302.14126158
• SMILES: n1(c(NC(=O)CCNS(=O)(=O)C)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C12H22N4O3S/c1-9(2)10(3)16-11(5-7-13-16)15-12(17)6-8-14-20(4,18)19/h5,7,9-10,14H,6,8H2,1-4H3,(H,15,17)
• InChIKey: UIZVBKVCKKOCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.214462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.015678346
• LogD (pH = 7.4): 0.015693817
• Log P: 0.01575376
• Molar Refractivity: 88.3446 cm^3
• Polarizability: 30.219004 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.2
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6