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

• ChemBase ID: 852676
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc2c(c1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1n[nH]c2c1CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H19N3O3/c1-2-4-19-14(3-1)9-16(28-19)11-25-8-7-18-17(12-25)22(24-23-18)15-5-6-20-21(10-15)27-13-26-20/h1-6,9-10H,7-8,11-13H2,(H,23,24)
• InChIKey: UYDGFFGPDGILBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94391465
• LogD (pH = 7.4): 2.7080057
• Log P: 3.4099216
• Molar Refractivity: 105.4479 cm^3
• Polarizability: 42.617928 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: 4.13
• LOG S: -3.9
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 3