2-methyl-6-[4-(pyrrolidine-1-sulfonyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 676925
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(c2nn(c(=O)cc2)C)cc1
• Canonical SMILES: Cn1nc(ccc1=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H17N3O3S/c1-17-15(19)9-8-14(16-17)12-4-6-13(7-5-12)22(20,21)18-10-2-3-11-18/h4-9H,2-3,10-11H2,1H3
• InChIKey: HIGKQDSKXWXDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[4-(pyrrolidine-1-sulfonyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-6-[4-(pyrrolidine-1-sulfonyl)phenyl]pyridazin-3-one
• Synonyms: 2-methyl-6-[4-(pyrrolidin-1-ylsulfonyl)phenyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.042739
• LogD (pH = 7.4): 1.042739
• Log P: 1.042739
• Molar Refractivity: 85.0924 cm^3
• Polarizability: 32.43287 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.19
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 2