2-(2H-1,3-benzodioxol-5-yl)-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 818179
• Molecular Formular: C21H18FN3O3
• Molecular Mass: 379.3843232
• Monoisotopic Mass: 379.13321967
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cc2c(OCO2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18FN3O3/c22-15-3-1-2-14(10-15)21-16-11-25(7-6-17(16)23-24-21)20(26)9-13-4-5-18-19(8-13)28-12-27-18/h1-5,8,10H,6-7,9,11-12H2,(H,23,24)
• InChIKey: DYMZAFREHACQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 5-(1,3-benzodioxol-5-ylacetyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8101811
• LogD (pH = 7.4): 2.8102589
• Log P: 2.81026
• Molar Refractivity: 101.3262 cm^3
• Polarizability: 39.482685 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.67
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3