ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 421928
• Molecular Formular: C22H26N4O3S2
• Molecular Mass: 458.59684
• Monoisotopic Mass: 458.14463271
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1sccc1)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1cccs1)CCc1scnc1C
• InChI: InChI=1S/C22H26N4O3S2/c1-3-29-22(28)21-17-13-25(20(27)7-6-16-5-4-12-30-16)10-8-18(17)26(24-21)11-9-19-15(2)23-14-31-19/h4-5,12,14H,3,6-11,13H2,1-2H3
• InChIKey: NEBXIDHVFBBNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(thiophen-2-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(2-thienyl)propanoyl]-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): 2.972911
• LogD (pH = 7.4): 2.97423
• Log P: 2.974247
• Molar Refractivity: 132.9035 cm^3
• Polarizability: 45.913124 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.28
• LOG S: -5.95
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7