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

• ChemBase ID: 393893
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccc(c2)OC)O)C1)c1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)O
• InChI: InChI=1S/C20H18FN3O3/c1-27-12-6-7-18(25)14(10-12)20(26)24-9-8-17-15(11-24)19(23-22-17)13-4-2-3-5-16(13)21/h2-7,10,25H,8-9,11H2,1H3,(H,22,23)
• InChIKey: YDNSDRGHIJFGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.602318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3952506
• LogD (pH = 7.4): 3.3693717
• Log P: 3.3956246
• Molar Refractivity: 99.952 cm^3
• Polarizability: 38.09403 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.13
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3