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

• ChemBase ID: 745078
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccc(c2)C)O)C1)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F)O
• InChI: InChI=1S/C20H18FN3O2/c1-12-5-6-18(25)15(9-12)20(26)24-8-7-17-16(11-24)19(23-22-17)13-3-2-4-14(21)10-13/h2-6,9-10,25H,7-8,11H2,1H3,(H,22,23)
• InChIKey: QZFNTMXUBBUKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.526971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.066233
• LogD (pH = 7.4): 4.0356693
• Log P: 4.066717
• Molar Refractivity: 98.53 cm^3
• Polarizability: 37.32208 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -3.59
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2