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

• ChemBase ID: 430429
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2CS(=O)(=O)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O3S/c1-12-9-13(2)20(19-12)16-5-3-15(4-6-16)17(21)18-10-14-7-8-24(22,23)11-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: QAAWEMRFILUFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36062944
• LogD (pH = 7.4): 0.36192775
• Log P: 0.36194435
• Molar Refractivity: 94.0842 cm^3
• Polarizability: 36.428772 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: 0.71
• LOG S: -2.34
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4