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

• ChemBase ID: 759877
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccccc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C24H28N4O2/c1-18(20-10-6-3-7-11-20)25-24(30)23-21-17-27(16-19-8-4-2-5-9-19)13-12-22(21)28(26-23)14-15-29/h2-11,18,29H,12-17H2,1H3,(H,25,30)
• InChIKey: COHVNLPDDGYVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-benzyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-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: 14.166893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9771345
• LogD (pH = 7.4): 2.4844801
• Log P: 2.7092767
• Molar Refractivity: 130.341 cm^3
• Polarizability: 45.148243 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -4.83
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7