3-(2-fluorophenyl)-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 765575
• Molecular Formular: C21H19F2N3O
• Molecular Mass: 367.3918664
• Monoisotopic Mass: 367.14961868
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(F)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C21H19F2N3O/c22-16-6-3-5-15(12-16)21-17-13-26(11-10-19(17)24-25-21)20(27)9-8-14-4-1-2-7-18(14)23/h1-7,12H,8-11,13H2,(H,24,25)
• InChIKey: HNYVCEDSDZHOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.774218
• LogD (pH = 7.4): 3.774296
• Log P: 3.7742972
• Molar Refractivity: 100.3767 cm^3
• Polarizability: 38.50779 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -5.75
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4