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

• ChemBase ID: 573936
• Molecular Formular: C21H16FN3O
• Molecular Mass: 345.3696432
• Monoisotopic Mass: 345.12774037
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(C#C)ccc1)c1c(F)cccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C21H16FN3O/c1-2-14-6-5-7-15(12-14)21(26)25-11-10-19-17(13-25)20(24-23-19)16-8-3-4-9-18(16)22/h1,3-9,12H,10-11,13H2,(H,23,24)
• InChIKey: STKSVRHJLXTLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.357663
• LogD (pH = 7.4): 3.3576956
• Log P: 3.3576965
• Molar Refractivity: 96.6802 cm^3
• Polarizability: 37.530807 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.5
• LOG S: -5.44
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3