N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 580632
• Molecular Formular: C11H17N3O4S
• Molecular Mass: 287.33538
• Monoisotopic Mass: 287.09397704
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2cn(nc2)C(C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C11H17N3O4S/c1-7(2)14-4-8(3-12-14)11(16)13-9-5-19(17,18)6-10(9)15/h3-4,7,9-10,15H,5-6H2,1-2H3,(H,13,16)/t9-,10-/m1/s1
• InChIKey: TYIORAJLONBRQW-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6614181
• LogD (pH = 7.4): -1.6614065
• Log P: -1.6614058
• Molar Refractivity: 79.3384 cm^3
• Polarizability: 27.012661 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.59
• LOG S: -1.25
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3