N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 784718
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O3S/c1-3-20(14-8-9-24(22,23)11-14)17(21)16-10-15(18-19-16)13-6-4-12(2)5-7-13/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: DDDGPSOPZHCFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.5997 cm^3
• Polarizability: 37.1831 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.406209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1787391
• LogD (pH = 7.4): 1.174656
• Log P: 1.178812

供应商提供(Chembridge)

• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -3.15