2-[5-(5-ethyl-1,2-oxazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase编号: 378311
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n(nc(n1)CCSC)c1nc(ccc1)C)c1noc(c1)CC
• Canonical SMILES: CSCCc1nn(c(n1)c1noc(c1)CC)c1cccc(n1)C
• InChI: InChI=1S/C16H19N5OS/c1-4-12-10-13(20-22-12)16-18-14(8-9-23-3)19-21(16)15-7-5-6-11(2)17-15/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: MJAASDQWPRMQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-ethyl-1,2-oxazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[5-(5-ethyl-1,2-oxazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]-6-methylpyridine
• 别名: 2-{5-(5-ethylisoxazol-3-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9532104
• LogD (pH = 7.4): 3.9534264
• Log P: 3.953429
• 摩尔折射率: 103.8928 cm^3
• 极化性: 35.10705 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.92
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6