3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase ID: 612031
• Molecular Formular: C20H17FN6O
• Molecular Mass: 376.3869832
• Monoisotopic Mass: 376.14478741
• SMILES: c12c(noc1CCN(C2)c1nnc(c2n(ccn2)C)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H17FN6O/c1-26-10-8-22-20(26)16-5-6-18(24-23-16)27-9-7-17-15(12-27)19(25-28-17)13-3-2-4-14(21)11-13/h2-6,8,10-11H,7,9,12H2,1H3
• InChIKey: HHULWPQUEDKAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC Traditional name: 3-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(1-methylimidazol-2-yl)pyridazine
• Synonyms: 3-(3-fluorophenyl)-5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9881968
• LogD (pH = 7.4): 2.9900916
• Log P: 2.9901156
• Molar Refractivity: 115.4203 cm^3
• Polarizability: 39.432175 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.4
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 3