2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylpyridine

• ChemBase ID: 781654
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(ccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O2/c1-13-3-2-4-15(21-13)10-24-8-7-17-16(11-24)20(23-22-17)14-5-6-18-19(9-14)26-12-25-18/h2-6,9H,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: WPASKCFQFVGJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylpyridine
• IUPAC Traditional name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylpyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(6-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6631294
• LogD (pH = 7.4): 2.1324828
• Log P: 2.3259666
• Molar Refractivity: 98.6417 cm^3
• Polarizability: 39.089493 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.38
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3