3-(2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 494364
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cocc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1occ(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c1-2-16-17(24-11-23-16)7-13(1)18-14-9-21(5-3-15(14)19-20-18)8-12-4-6-22-10-12/h1-2,4,6-7,10H,3,5,8-9,11H2,(H,19,20)
• InChIKey: GFJQDJWSWYNMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49471015
• LogD (pH = 7.4): 2.1257102
• Log P: 2.4710426
• Molar Refractivity: 89.2427 cm^3
• Polarizability: 35.07855 Å^3
• Polar Surface Area: 63.52 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: 2.75
• LOG S: -2.42
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 3