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

• ChemBase编号: 458781
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: n1(c(c2cn(nc2)CC)nc(n1)CCSC)c1nc(ccc1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1cnn(c1)CC)c1cccc(n1)C
• InChI: InChI=1S/C16H20N6S/c1-4-21-11-13(10-17-21)16-19-14(8-9-23-3)20-22(16)15-7-5-6-12(2)18-15/h5-7,10-11H,4,8-9H2,1-3H3
• InChIKey: LTHFNMUBLCHELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-1H-pyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[5-(1-ethylpyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]-6-methylpyridine
• 别名: 2-{5-(1-ethyl-1H-pyrazol-4-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): 3.1455932
• LogD (pH = 7.4): 3.145882
• Log P: 3.1458857
• 摩尔折射率: 116.8011 cm^3
• 极化性: 35.914364 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.94
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6