3-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

• ChemBase ID: 762089
• Molecular Formular: C15H16FN3O2
• Molecular Mass: 289.3048432
• Monoisotopic Mass: 289.12265499
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C15H16FN3O2/c16-11-3-1-2-10(8-11)15-12-9-19(7-5-14(20)21)6-4-13(12)17-18-15/h1-3,8H,4-7,9H2,(H,17,18)(H,20,21)
• InChIKey: WGRDOXQZXNGKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• Synonyms: 3-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.279869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.887913
• LogD (pH = 7.4): -0.90952504
• Log P: -0.8871005
• Molar Refractivity: 77.3502 cm^3
• Polarizability: 30.021614 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -5.05
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4