4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)benzamide

• ChemBase ID: 710961
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: S1(=O)(=O)CC(NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)C=C1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nc(cc1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H19N3O3S/c1-12-9-13(2)20(19-12)10-14-3-5-15(6-4-14)17(21)18-16-7-8-24(22,23)11-16/h3-9,16H,10-11H2,1-2H3,(H,18,21)
• InChIKey: DKBGKTAPPORGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxido-2,3-dihydro-3-thienyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62430716
• LogD (pH = 7.4): 0.62704027
• Log P: 0.6270752
• Molar Refractivity: 103.7514 cm^3
• Polarizability: 35.444218 Å^3
• Polar Surface Area: 81.06 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: 0.56
• LOG S: -2.2
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4