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

• ChemBase ID: 474270
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2[nH]ccc2cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C19H20N4O3/c1-3-26-19(25)17-14-11-23(9-7-16(14)22(2)21-17)18(24)13-5-4-12-6-8-20-15(12)10-13/h4-6,8,10,20H,3,7,9,11H2,1-2H3
• InChIKey: ACKHWSIGMUJLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7996566
• LogD (pH = 7.4): 1.7996567
• Log P: 1.7996569
• Molar Refractivity: 109.2317 cm^3
• Polarizability: 37.597546 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -5.27
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 2