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

• ChemBase ID: 451933
• Molecular Formular: C22H20FN3O2
• Molecular Mass: 377.4115032
• Monoisotopic Mass: 377.15395512
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/c1ccc(F)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20FN3O2/c23-17-6-3-15(4-7-17)2-1-10-26-11-9-19-18(13-26)22(25-24-19)16-5-8-20-21(12-16)28-14-27-20/h1-8,12H,9-11,13-14H2,(H,24,25)/b2-1+
• InChIKey: AXEQPHQFZXIUBO-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.839029
• LogD (pH = 7.4): 3.5619273
• Log P: 4.0834146
• Molar Refractivity: 107.2643 cm^3
• Polarizability: 41.38377 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: 4.1
• LOG S: -4.68
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4