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

• ChemBase ID: 693408
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC
• InChI: InChI=1S/C21H26N4O2/c1-4-25-19-10-11-24(14-17(19)20(22-25)21(26)27-5-2)13-15-12-23(3)18-9-7-6-8-16(15)18/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: ZAMJGLDFKMPYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4870591
• LogD (pH = 7.4): 2.8697834
• Log P: 3.0235453
• Molar Refractivity: 118.5479 cm^3
• Polarizability: 41.65467 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.79
• LOG S: -5.0
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 3