N'-[2-(methylsulfanyl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]butanediamide

• ChemBase ID: 751151
• Molecular Formular: C15H19N5O2S2
• Molecular Mass: 365.47366
• Monoisotopic Mass: 365.09801687
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H19N5O2S2/c1-23-12-5-3-2-4-11(12)18-14(22)7-6-13(21)16-8-9-24-15-10-17-20-19-15/h2-5,10H,6-9H2,1H3,(H,16,21)(H,18,22)(H,17,19,20)
• InChIKey: IJWFCMCYLFVXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(methylsulfanyl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]butanediamide
• IUPAC Traditional name: N'-[2-(methylsulfanyl)phenyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]succinamide
• Synonyms: N-[2-(methylthio)phenyl]-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2599775
• LogD (pH = 7.4): 1.0440657
• Log P: 1.2636212
• Molar Refractivity: 99.6409 cm^3
• Polarizability: 37.29005 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -3.05
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 9