2-{5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase ID: 599657
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: n1(c(nc(n1)CCSC)CCn1nccc1C)c1ncccc1
• Canonical SMILES: CSCCc1nn(c(n1)CCn1nccc1C)c1ccccn1
• InChI: InChI=1S/C16H20N6S/c1-13-6-10-18-21(13)11-7-16-19-14(8-12-23-2)20-22(16)15-5-3-4-9-17-15/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: JRYSXEBDWOOFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC Traditional name: 2-{5-[2-(5-methylpyrazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}pyridine
• Synonyms: 2-{5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7830343
• LogD (pH = 7.4): 2.7835565
• Log P: 2.7835631
• Molar Refractivity: 106.1481 cm^3
• Polarizability: 35.152973 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.23
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7