5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 557809
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12c([nH]cn1)CCN(C2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H21N3O2/c1-12(6-13-2-3-16-17(7-13)22-11-21-16)8-20-5-4-14-15(9-20)19-10-18-14/h2-3,7,10,12H,4-6,8-9,11H2,1H3,(H,18,19)
• InChIKey: MQQXOWYETQDZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5367392
• LogD (pH = 7.4): 1.2991722
• Log P: 2.0547419
• Molar Refractivity: 84.5379 cm^3
• Polarizability: 32.729153 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -2.43
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4