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

• ChemBase ID: 830225
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H19N3O3S/c1-9-12(10(2)16(3)15-9)4-5-13(17)14-11-6-7-20(18,19)8-11/h6-7,11H,4-5,8H2,1-3H3,(H,14,17)
• InChIKey: FMDGXMHSBYHUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.597419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.675184
• LogD (pH = 7.4): -0.67269593
• Log P: -0.67266387
• Molar Refractivity: 87.7912 cm^3
• Polarizability: 29.785759 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: -0.9
• LOG S: -1.91
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4