ethyl 1-benzyl-5-[(3-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 670429
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-29-23(28)22-20-16-25(14-18-9-6-10-19(27)13-18)12-11-21(20)26(24-22)15-17-7-4-3-5-8-17/h3-10,13,27H,2,11-12,14-16H2,1H3
• InChIKey: CVBLTUDMADKZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-[(3-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-[(3-hydroxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-(3-hydroxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -5.05

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.416335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1221268
• LogD (pH = 7.4): 3.7428036
• Log P: 3.765207
• Molar Refractivity: 124.4096 cm^3
• Polarizability: 43.04133 Å^3
• Polar Surface Area: 67.59 Å^2