N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(5-methylthiophen-2-yl)-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 468576
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC=C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: C=CCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S2/c1-3-7-19(12-6-8-24(21,22)10-12)16(20)14-9-13(17-18-14)15-5-4-11(2)23-15/h3-5,9,12H,1,6-8,10H2,2H3,(H,17,18)
• InChIKey: IUZVTFYALKUGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(5-methylthiophen-2-yl)-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-(prop-2-en-1-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.955588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4626884
• LogD (pH = 7.4): 1.4512181
• Log P: 1.4628413
• Molar Refractivity: 94.9188 cm^3
• Polarizability: 37.47604 Å^3
• Polar Surface Area: 83.13 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: 1.66
• LOG S: -3.28
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5