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

• ChemBase ID: 421128
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)CCO
• InChI: InChI=1S/C20H24N4O3/c1-2-27-20(26)19-16-13-23(8-7-18(16)24(22-19)9-10-25)12-15-11-14-5-3-4-6-17(14)21-15/h3-6,11,21,25H,2,7-10,12-13H2,1H3
• InChIKey: IQNZJOOXFXURQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.202409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8869827
• LogD (pH = 7.4): 1.6458462
• Log P: 1.6729603
• Molar Refractivity: 115.0724 cm^3
• Polarizability: 40.505573 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.1
• LOG S: -4.16
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 5