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

• ChemBase ID: 497931
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OCC)ccc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc(c1)OCC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-2-32-21-10-6-9-20(15-21)17-28-12-11-23-22(18-28)24(27-29(23)13-14-30)25(31)26-16-19-7-4-3-5-8-19/h3-10,15,30H,2,11-14,16-18H2,1H3,(H,26,31)
• InChIKey: YBHNKBDPVZIJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-benzyl-5-(3-ethoxybenzyl)-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: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0714875
• LogD (pH = 7.4): 2.3708227
• Log P: 2.4918385
• Molar Refractivity: 137.134 cm^3
• Polarizability: 47.664608 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: 2.92
• LOG S: -4.9
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7