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

• ChemBase ID: 411140
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c12c(nn(c1CCN(C2)Cc1c(c(c(cc1)OC)C)OC)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(c(c1OC)C)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-18-23(33-2)10-9-20(25(18)34-3)16-29-12-11-22-21(17-29)24(28-30(22)13-14-31)26(32)27-15-19-7-5-4-6-8-19/h4-10,31H,11-17H2,1-3H3,(H,27,32)
• InChIKey: IYYABNPUWJANKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061032
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3200749
• LogD (pH = 7.4): 2.4208634
• Log P: 2.4907806
• Molar Refractivity: 143.8898 cm^3
• Polarizability: 50.113174 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.98
• LOG S: -4.64
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7