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

• ChemBase ID: 358644
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(cc1)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cn1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O3/c1-25-19-5-2-13(9-21-19)10-24-7-6-16-15(11-24)20(23-22-16)14-3-4-17-18(8-14)27-12-26-17/h2-5,8-9H,6-7,10-12H2,1H3,(H,22,23)
• InChIKey: TUSRXXTUKNIYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5278048
• LogD (pH = 7.4): 2.1778457
• Log P: 2.5499108
• Molar Refractivity: 101.3491 cm^3
• Polarizability: 39.838287 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -3.32
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4