2-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-6-methylpyridine

• ChemBase ID: 331126
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: n1(c(nnc1C)SCCn1c(ncc1)c1nc(ccc1)C)CC
• Canonical SMILES: CCn1c(SCCn2ccnc2c2cccc(n2)C)nnc1C
• InChI: InChI=1S/C16H20N6S/c1-4-22-13(3)19-20-16(22)23-11-10-21-9-8-17-15(21)14-7-5-6-12(2)18-14/h5-9H,4,10-11H2,1-3H3
• InChIKey: OIBJBZJXKBMLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-6-methylpyridine
• IUPAC Traditional name: 2-(1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazol-2-yl)-6-methylpyridine
• Synonyms: 2-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-imidazol-2-yl)-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8793514
• LogD (pH = 7.4): 1.8818676
• Log P: 1.8818998
• Molar Refractivity: 104.8551 cm^3
• Polarizability: 35.85011 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.46
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6