ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 326643
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)NC(=O)C)Cc1ccccn1
• InChI: InChI=1S/C22H25N5O3S/c1-3-30-22(29)21-18-14-26(13-17-7-8-20(31-17)24-15(2)28)11-9-19(18)27(25-21)12-16-6-4-5-10-23-16/h4-8,10H,3,9,11-14H2,1-2H3,(H,24,28)
• InChIKey: UAXBUQZHVXBIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-{[5-(acetylamino)-2-thienyl]methyl}-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.612162
• LogD (pH = 7.4): 2.2327044
• Log P: 2.2491596
• Molar Refractivity: 130.6624 cm^3
• Polarizability: 45.12361 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.16
• LOG S: -5.24
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6