1-(3-fluorophenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase ID: 623705
• Molecular Formular: C20H14FN5O
• Molecular Mass: 359.3564632
• Monoisotopic Mass: 359.11823831
• SMILES: c1(c2nc3c([nH]2)cccn3)c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)c1nc2c([nH]1)cccn2
• InChI: InChI=1S/C20H14FN5O/c1-12-7-8-17(27-12)18-15(19-23-16-6-3-9-22-20(16)24-19)11-26(25-18)14-5-2-4-13(21)10-14/h2-11H,1H3,(H,22,23,24)
• InChIKey: RIVSQZMUFKMPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(3-fluorophenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-3-(5-methylfuran-2-yl)pyrazole
• Synonyms: 2-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9126492
• LogD (pH = 7.4): 3.9071722
• Log P: 3.9130104
• Molar Refractivity: 110.3689 cm^3
• Polarizability: 39.70049 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -5.56
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3