2-[2-(benzenesulfonyl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 622194
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S(=O)(=O)(CCn1c(=O)cc(cn1)N1CCCC1)c1ccccc1
• Canonical SMILES: O=c1cc(cnn1CCS(=O)(=O)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C16H19N3O3S/c20-16-12-14(18-8-4-5-9-18)13-17-19(16)10-11-23(21,22)15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11H2
• InChIKey: IQTXDUPPTQNXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzenesulfonyl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(benzenesulfonyl)ethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 2-[2-(phenylsulfonyl)ethyl]-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.806917
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8023423
• LogD (pH = 7.4): 0.80234253
• Log P: 0.80234253
• Molar Refractivity: 89.6888 cm^3
• Polarizability: 34.281734 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -2.11
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 5