3-[2-fluoro-6-(propan-2-yloxy)phenyl]-6-methylpyridazine

• ChemBase ID: 471520
• Molecular Formular: C14H15FN2O
• Molecular Mass: 246.2801032
• Monoisotopic Mass: 246.11684133
• SMILES: c1(c(OC(C)C)cccc1F)c1nnc(cc1)C
• Canonical SMILES: CC(Oc1cccc(c1c1ccc(nn1)C)F)C
• InChI: InChI=1S/C14H15FN2O/c1-9(2)18-13-6-4-5-11(15)14(13)12-8-7-10(3)16-17-12/h4-9H,1-3H3
• InChIKey: WHFHHLAOTOYSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-fluoro-6-(propan-2-yloxy)phenyl]-6-methylpyridazine
• IUPAC Traditional name: 3-(2-fluoro-6-isopropoxyphenyl)-6-methylpyridazine
• Synonyms: 3-(2-fluoro-6-isopropoxyphenyl)-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6983292
• LogD (pH = 7.4): 2.6986587
• Log P: 2.698663
• Molar Refractivity: 68.9671 cm^3
• Polarizability: 27.11631 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3