3-(4-methanesulfonylphenyl)-6-methoxypyridazine

• ChemBase ID: 857643
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: S(=O)(=O)(c1ccc(c2nnc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(nn1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H12N2O3S/c1-17-12-8-7-11(13-14-12)9-3-5-10(6-4-9)18(2,15)16/h3-8H,1-2H3
• InChIKey: MWSZDCQVXLAVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)-6-methoxypyridazine
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)-6-methoxypyridazine
• Synonyms: 3-methoxy-6-[4-(methylsulfonyl)phenyl]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683632
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0859678
• LogD (pH = 7.4): 1.0859739
• Log P: 1.085974
• Molar Refractivity: 69.3089 cm^3
• Polarizability: 27.995745 Å^3
• Polar Surface Area: 69.15 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: 0.07
• LOG S: -1.19
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3