3-{5-[3-(pyrrolidine-1-sulfonyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 755733
• Molecular Formular: C14H13N5O3S2
• Molecular Mass: 363.41472
• Monoisotopic Mass: 363.0459813
• SMILES: S(=O)(=O)(c1c(c2nc(no2)c2nnccc2)scc1)N1CCCC1
• Canonical SMILES: O=S(=O)(c1ccsc1c1onc(n1)c1cccnn1)N1CCCC1
• InChI: InChI=1S/C14H13N5O3S2/c20-24(21,19-7-1-2-8-19)11-5-9-23-12(11)14-16-13(18-22-14)10-4-3-6-15-17-10/h3-6,9H,1-2,7-8H2
• InChIKey: DJVZHMLVEUITKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(pyrrolidine-1-sulfonyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[3-(pyrrolidine-1-sulfonyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[3-(1-pyrrolidinylsulfonyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3742995
• LogD (pH = 7.4): 1.3743013
• Log P: 1.3743013
• Molar Refractivity: 110.9034 cm^3
• Polarizability: 34.954964 Å^3
• Polar Surface Area: 102.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 0
• Log P: 1.27
• LOG S: -2.93
• Polar Surface Area: 102.08 Å^2