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

• ChemBase ID: 488342
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C17H21N3O3/c1-3-23-17(22)16-14-11-20(8-7-15(14)19(2)18-16)10-12-5-4-6-13(21)9-12/h4-6,9,21H,3,7-8,10-11H2,1-2H3
• InChIKey: XFYBLZYIIHSQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3724535
• LogD (pH = 7.4): 2.016948
• Log P: 2.0407338
• Molar Refractivity: 99.797 cm^3
• Polarizability: 33.45951 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.46
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3