ethyl 1-ethyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 732001
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ccccn1)CC
• InChI: InChI=1S/C18H22N4O3S/c1-3-22-14-8-10-21(11-13(14)17(20-22)18(24)25-4-2)16(23)12-26-15-7-5-6-9-19-15/h5-7,9H,3-4,8,10-12H2,1-2H3
• InChIKey: ZUHLWIOBDBWPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-ethyl-5-[(2-pyridinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.738623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5689241
• LogD (pH = 7.4): 1.5717355
• Log P: 1.5717715
• Molar Refractivity: 112.7853 cm^3
• Polarizability: 38.490417 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.65
• LOG S: -4.33
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4