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

• ChemBase ID: 318129
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-31-20-9-7-19(8-10-20)16-27-12-11-22-21(17-27)23(26-28(22)13-14-29)24(30)25-15-18-5-3-2-4-6-18/h2-10,29H,11-17H2,1H3,(H,25,30)
• InChIKey: REUCCSNQNVASTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.014602
• Log P: 2.1350305
• Molar Refractivity: 132.3854 cm^3
• Polarizability: 45.82384 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.061032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7169888

供应商提供(Chembridge)

• Log P: 2.39
• LOG S: -4.3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2