ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 353355
• Molecular Formular: C22H24N4O3S2
• Molecular Mass: 456.58096
• Monoisotopic Mass: 456.12898265
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)SC)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)SC)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O3S2/c1-3-29-21(28)19-16-13-25(20(27)17-14-31-22(23-17)30-2)11-10-18(16)26(24-19)12-9-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
• InChIKey: OJSQQVBZKFMFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0711393
• LogD (pH = 7.4): 4.0711393
• Log P: 4.0711393
• Molar Refractivity: 134.5814 cm^3
• Polarizability: 46.503265 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.06
• LOG S: -6.89
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5