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

• ChemBase ID: 340296
• Molecular Formular: C26H24N4O4
• Molecular Mass: 456.49316
• Monoisotopic Mass: 456.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(c2occc2)cc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C26H24N4O4/c1-2-33-26(32)24-21-17-29(14-11-22(21)30(28-24)16-18-9-12-27-13-10-18)25(31)20-7-5-19(6-8-20)23-4-3-15-34-23/h3-10,12-13,15H,2,11,14,16-17H2,1H3
• InChIKey: JTIODWSFTQNBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[4-(furan-2-yl)benzoyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[4-(furan-2-yl)benzoyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[4-(2-furyl)benzoyl]-1-(4-pyridinylmethyl)-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): 2.744916
• LogD (pH = 7.4): 2.9124005
• Log P: 2.9151676
• Molar Refractivity: 138.128 cm^3
• Polarizability: 48.899364 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.4
• LOG S: -6.14
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5