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

• ChemBase ID: 571180
• Molecular Formular: C15H16FN3O2
• Molecular Mass: 289.3048432
• Monoisotopic Mass: 289.12265499
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(O)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C(O)C
• InChI: InChI=1S/C15H16FN3O2/c1-9(20)15(21)19-7-6-13-11(8-19)14(18-17-13)10-4-2-3-5-12(10)16/h2-5,9,20H,6-8H2,1H3,(H,17,18)
• InChIKey: NVTJLUYTFIOYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1041696
• LogD (pH = 7.4): 1.1042017
• Log P: 1.1042029
• Molar Refractivity: 77.0335 cm^3
• Polarizability: 29.899752 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: 1.73
• LOG S: -2.79
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2