1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 652277
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: C(=O)(c1c(nccc1)SC)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H20N6OS/c1-23-14-13(3-2-4-17-14)15(22)20-8-5-19(6-9-20)7-10-21-12-16-11-18-21/h2-4,11-12H,5-10H2,1H3
• InChIKey: CHTCVEVXRIKTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15636553
• LogD (pH = 7.4): 0.6365476
• Log P: 0.66642135
• Molar Refractivity: 104.0619 cm^3
• Polarizability: 34.480366 Å^3
• Polar Surface Area: 67.15 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: -0.4
• LOG S: -2.59
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5