N-benzyl-1-(2-hydroxyethyl)-5-{[4-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 345877
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(OC(C)C)cc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)OC(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-19(2)33-22-10-8-21(9-11-22)17-29-13-12-24-23(18-29)25(28-30(24)14-15-31)26(32)27-16-20-6-4-3-5-7-20/h3-11,19,31H,12-18H2,1-2H3,(H,27,32)
• InChIKey: NNZAGDWBRPGKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(2-hydroxyethyl)-5-{[4-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(2-hydroxyethyl)-5-[(4-isopropoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-benzyl-1-(2-hydroxyethyl)-5-(4-isopropoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4945517
• LogD (pH = 7.4): 2.7890418
• Log P: 2.9084134
• Molar Refractivity: 141.5528 cm^3
• Polarizability: 49.505722 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.23
• LOG S: -5.35
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8