N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 595280
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(n[nH]2)c2oc(cc2)C)C=C1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(o1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H13N3O4S/c1-8-2-3-12(20-8)10-6-11(16-15-10)13(17)14-9-4-5-21(18,19)7-9/h2-6,9H,7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: BECIJXIPCSRDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.687302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33939725
• LogD (pH = 7.4): -0.36042604
• Log P: -0.3391207
• Molar Refractivity: 76.3639 cm^3
• Polarizability: 30.200123 Å^3
• Polar Surface Area: 105.06 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: -0.68
• LOG S: -2.17
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 3