3-[5-(1-methanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase ID: 562159
• Molecular Formular: C11H13N5O3S
• Molecular Mass: 295.31762
• Monoisotopic Mass: 295.0739103
• SMILES: n1c(C2N(S(=O)(=O)C)CCC2)onc1c1nnccc1
• Canonical SMILES: CS(=O)(=O)N1CCCC1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H13N5O3S/c1-20(17,18)16-7-3-5-9(16)11-13-10(15-19-11)8-4-2-6-12-14-8/h2,4,6,9H,3,5,7H2,1H3
• InChIKey: COKDWVSMEJJMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-methanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC Traditional name: 3-[5-(1-methanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• Synonyms: 3-{5-[1-(methylsulfonyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.24331531
• LogD (pH = 7.4): -0.2433136
• Log P: -0.24331358
• Molar Refractivity: 82.4478 cm^3
• Polarizability: 27.866964 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.15
• LOG S: -2.54
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 2