5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 340155
• Molecular Formular: C19H16FN5O
• Molecular Mass: 349.3616432
• Monoisotopic Mass: 349.13388838
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(non2)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H16FN5O/c20-15-4-2-1-3-13(15)19-14-11-25(8-7-16(14)21-22-19)10-12-5-6-17-18(9-12)24-26-23-17/h1-6,9H,7-8,10-11H2,(H,21,22)
• InChIKey: WXGMUZUSFSGXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2422075
• LogD (pH = 7.4): 2.8652632
• Log P: 3.200288
• Molar Refractivity: 97.2556 cm^3
• Polarizability: 38.05307 Å^3
• Polar Surface Area: 70.84 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: 3.8
• LOG S: -3.7
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3