3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase ID: 588442
• Molecular Formular: C21H17FN4O
• Molecular Mass: 360.3842832
• Monoisotopic Mass: 360.1386394
• SMILES: c1(c2nnc(c3cc(c(OCc4ccccc4)cc3)F)cc2)n(ccn1)C
• Canonical SMILES: Fc1cc(ccc1OCc1ccccc1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C21H17FN4O/c1-26-12-11-23-21(26)19-9-8-18(24-25-19)16-7-10-20(17(22)13-16)27-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
• InChIKey: DITBJDTYTANONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC Traditional name: 3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methylimidazol-2-yl)pyridazine
• Synonyms: 3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.032927
• LogD (pH = 7.4): 4.0341935
• Log P: 4.0342097
• Molar Refractivity: 112.4019 cm^3
• Polarizability: 40.11359 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.12