5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 476631
• Molecular Formular: C21H18FN3O3
• Molecular Mass: 379.3843232
• Monoisotopic Mass: 379.13321967
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3c(OCCO3)ccc2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C21H18FN3O3/c22-14-4-1-3-13(11-14)19-16-12-25(8-7-17(16)23-24-19)21(26)15-5-2-6-18-20(15)28-10-9-27-18/h1-6,11H,7-10,12H2,(H,23,24)
• InChIKey: YUIZYXPDTJVECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7199147
• LogD (pH = 7.4): 2.7199926
• Log P: 2.7199936
• Molar Refractivity: 102.4653 cm^3
• Polarizability: 39.275593 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.87
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2