5-(furan-2-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 338479
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1occc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccco1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H27N5O2/c32-26(28-17-21-9-4-5-13-27-21)25-23-19-30(18-22-10-6-16-33-22)14-12-24(23)31(29-25)15-11-20-7-2-1-3-8-20/h1-10,13,16H,11-12,14-15,17-19H2,(H,28,32)
• InChIKey: XPVRIAUUGGDZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2-furylmethyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6956055
• LogD (pH = 7.4): 2.8439138
• Log P: 2.919984
• Molar Refractivity: 138.7093 cm^3
• Polarizability: 48.168846 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -5.72
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8