3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)propanamide

• ChemBase ID: 432213
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C12H17N3O3S/c1-8-9(2)14-15-11(8)3-4-12(16)13-10-5-6-19(17,18)7-10/h5-6,10H,3-4,7H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: SYPGEZZBUASXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5406117
• LogD (pH = 7.4): -0.540376
• Log P: -0.5403727
• Molar Refractivity: 72.6011 cm^3
• Polarizability: 28.036444 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.75
• LOG S: -1.94
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4