2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 583384
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C13H17N5O2S/c1-21-9-11-15-12(20-16-11)8-18-13(19)6-10(7-14-18)17-4-2-3-5-17/h6-7H,2-5,8-9H2,1H3
• InChIKey: IPLTUWQSFYPZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9363037
• LogD (pH = 7.4): 0.9363038
• Log P: 0.9363038
• Molar Refractivity: 83.7531 cm^3
• Polarizability: 30.20776 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.43
• LOG S: -1.81
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5