2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide

• ChemBase ID: 422536
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c3n(nc2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H17N3O3S/c18-14(7-11-4-6-21(19,20)10-11)15-8-12-9-16-17-5-2-1-3-13(12)17/h1-3,5,9,11H,4,6-8,10H2,(H,15,18)
• InChIKey: FBSNWLUYFXGWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43040952
• LogD (pH = 7.4): -0.4303531
• Log P: -0.43035236
• Molar Refractivity: 89.8974 cm^3
• Polarizability: 31.516441 Å^3
• Polar Surface Area: 80.54 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: -0.77
• LOG S: -2.09
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 4