N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]acetamide

• ChemBase ID: 602211
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S1(=O)(=O)CC(N(CC(=O)Nc2c(nn(c2)C)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C13H22N4O3S/c1-4-17(11-5-6-21(19,20)9-11)8-13(18)14-12-7-16(3)15-10(12)2/h7,11H,4-6,8-9H2,1-3H3,(H,14,18)
• InChIKey: FHQIGVMTGVHVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]acetamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]acetamide
• Synonyms: N~1~-(1,3-dimethyl-1H-pyrazol-4-yl)-N~2~-(1,1-dioxidotetrahydro-3-thienyl)-N~2~-ethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.381134
• LogD (pH = 7.4): -1.2042675
• Log P: -1.2014235
• Molar Refractivity: 93.1445 cm^3
• Polarizability: 31.630783 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.14
• LOG S: -1.83
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5