5-[(4-acetamidophenyl)methyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 673643
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)NC(=O)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H31N5O3/c1-18(21-6-4-3-5-7-21)27-26(34)25-23-17-30(13-12-24(23)31(29-25)14-15-32)16-20-8-10-22(11-9-20)28-19(2)33/h3-11,18,32H,12-17H2,1-2H3,(H,27,34)(H,28,33)
• InChIKey: WZAQCUCEHSJDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-acetamidophenyl)methyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(4-acetamidophenyl)methyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[4-(acetylamino)benzyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949841
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43443552
• LogD (pH = 7.4): 1.800508
• Log P: 1.9469872
• Molar Refractivity: 145.204 cm^3
• Polarizability: 50.028778 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.8
• LOG S: -5.3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 8