2-ethoxy-5-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase ID: 628350
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cnc(cc1)OCC)c1c[nH]nc1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H20N6O/c1-2-24-16-4-3-12(7-18-16)10-23-6-5-14-15(11-23)22-17(21-14)13-8-19-20-9-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: CVDHJHDANOUBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC Traditional name: 2-ethoxy-5-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• Synonyms: 5-[(6-ethoxypyridin-3-yl)methyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4902982
• LogD (pH = 7.4): 1.029957
• Log P: 1.2381817
• Molar Refractivity: 103.1008 cm^3
• Polarizability: 35.359764 Å^3
• Polar Surface Area: 82.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -1.69
• Polar Surface Area: 82.72 Å^2
• Rotatable Bonds: 5