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

• ChemBase ID: 318014
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c12c(nn(c1CCN(C2)C(CCO)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: OCCC(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)OCC)C
• InChI: InChI=1S/C20H27N3O3/c1-3-26-20(25)19-17-14-22(15(2)10-12-24)11-9-18(17)23(21-19)13-16-7-5-4-6-8-16/h4-8,15,24H,3,9-14H2,1-2H3
• InChIKey: JLCLZBVRTBEHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.736288
• LogD (pH = 7.4): 2.0161693
• Log P: 2.1307318
• Molar Refractivity: 113.3926 cm^3
• Polarizability: 38.992874 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.73
• LOG S: -3.84
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6