3-{2-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 465721
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: c12c([nH]nc2CCC(C)C)CCN(C1)C(=O)CC1CS(=O)(=O)CC1
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)CC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H27N3O3S/c1-12(2)3-4-15-14-10-20(7-5-16(14)19-18-15)17(21)9-13-6-8-24(22,23)11-13/h12-13H,3-11H2,1-2H3,(H,18,19)
• InChIKey: YTEUBLCAIJDILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{2-[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 5-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-3-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30623698
• LogD (pH = 7.4): 0.30681372
• Log P: 0.3068211
• Molar Refractivity: 94.8281 cm^3
• Polarizability: 36.794907 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -2.3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5