ethyl 1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 758456
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: c1(c2c(n(n1)CCO)CCNC2)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCNC2)C(=O)OCC
• InChI: InChI=1S/C11H17N3O3/c1-2-17-11(16)10-8-7-12-4-3-9(8)14(13-10)5-6-15/h12,15H,2-7H2,1H3
• InChIKey: COYPZORMSDGLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3883705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7144952
• LogD (pH = 7.4): -1.0030493
• Log P: -0.4533239
• Molar Refractivity: 74.2011 cm^3
• Polarizability: 23.934166 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.96
• LOG S: 0.62
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5