3-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-methylpyridazine

• ChemBase ID: 425202
• Molecular Formular: C15H17FN2O
• Molecular Mass: 260.3066832
• Monoisotopic Mass: 260.13249139
• SMILES: n1nc(ccc1c1cc(cc(c1)F)OCC(C)C)C
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1ccc(nn1)C)C
• InChI: InChI=1S/C15H17FN2O/c1-10(2)9-19-14-7-12(6-13(16)8-14)15-5-4-11(3)17-18-15/h4-8,10H,9H2,1-3H3
• InChIKey: IEYKXCJYDFNZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-methylpyridazine
• IUPAC Traditional name: 3-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-methylpyridazine
• Synonyms: 3-(3-fluoro-5-isobutoxyphenyl)-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1683543
• LogD (pH = 7.4): 3.1695676
• Log P: 3.169583
• Molar Refractivity: 73.5439 cm^3
• Polarizability: 28.951118 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.53
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4