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

• ChemBase ID: 816379
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)CCN(C)C
• InChI: InChI=1S/C20H28N4O3/c1-4-27-20(26)19-17-14-23(13-15-6-5-7-16(25)12-15)9-8-18(17)24(21-19)11-10-22(2)3/h5-7,12,25H,4,8-11,13-14H2,1-3H3
• InChIKey: ADRSTCKEDLQRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5254327
• LogD (pH = 7.4): 0.78352344
• Log P: 1.7655399
• Molar Refractivity: 117.8161 cm^3
• Polarizability: 40.50396 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.4
• LOG S: -2.81
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5