3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 396677
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/c1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O2/c1-2-5-16(6-3-1)7-4-11-25-12-10-19-18(14-25)22(24-23-19)17-8-9-20-21(13-17)27-15-26-20/h1-9,13H,10-12,14-15H2,(H,23,24)/b7-4+
• InChIKey: USQLDDMZGZNFEJ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(2E)-3-phenyl-2-propen-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.3951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6811196
• LogD (pH = 7.4): 3.407846
• Log P: 3.9407127
• Molar Refractivity: 107.0479 cm^3
• Polarizability: 41.772385 Å^3
• Polar Surface Area: 50.38 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -4.32
• Polar Surface Area: 50.38 Å^2