N-[4-(6-methoxypyridazin-3-yl)phenyl]methanesulfonamide

• ChemBase ID: 320969
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: S(=O)(=O)(Nc1ccc(c2nnc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(nn1)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C12H13N3O3S/c1-18-12-8-7-11(13-14-12)9-3-5-10(6-4-9)15-19(2,16)17/h3-8,15H,1-2H3
• InChIKey: BXZLLSKCBFHVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(6-methoxypyridazin-3-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(6-methoxypyridazin-3-yl)phenyl]methanesulfonamide
• Synonyms: N-[4-(6-methoxypyridazin-3-yl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6187196
• LogD (pH = 7.4): 0.6132341
• Log P: 0.6188046
• Molar Refractivity: 71.9885 cm^3
• Polarizability: 29.163197 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.13
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 3