N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 388230
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(n[nH]c1)c1sccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccs1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O3S2/c1-2-17(10-5-7-22(19,20)9-10)14(18)11-8-15-16-13(11)12-4-3-6-21-12/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,15,16)
• InChIKey: ISUPDNUAQQQGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-(2-thienyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.078655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.522418
• LogD (pH = 7.4): 0.51359725
• Log P: 0.5225375
• Molar Refractivity: 85.5709 cm^3
• Polarizability: 34.135246 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.82
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4