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

• ChemBase ID: 735882
• Molecular Formular: C19H16FN3O2
• Molecular Mass: 337.3476432
• Monoisotopic Mass: 337.12265499
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(O)cccc2)C1)c1c(F)cccc1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C19H16FN3O2/c20-15-7-3-1-5-12(15)18-14-11-23(10-9-16(14)21-22-18)19(25)13-6-2-4-8-17(13)24/h1-8,24H,9-11H2,(H,21,22)
• InChIKey: RLXCSPNKBWXANW-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]phenol
• IUPAC Traditional name: 2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol
• Synonyms: 2-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.172056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.552346
• LogD (pH = 7.4): 3.4859996
• Log P: 3.5532959
• Molar Refractivity: 93.4888 cm^3
• Polarizability: 35.56532 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: 2.84
• LOG S: -3.5
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2