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

• ChemBase编号: 420917
• 分子式: C12H19N5S
• 平均质量: 265.37776
• 单一同位素质量: 265.13611663
• SMILES: c1(c2nn(cc2)CC)nc(nn1CC)CCSC
• Canonical SMILES: CSCCc1nn(c(n1)c1ccn(n1)CC)CC
• InChI: InChI=1S/C12H19N5S/c1-4-16-8-6-10(14-16)12-13-11(7-9-18-3)15-17(12)5-2/h6,8H,4-5,7,9H2,1-3H3
• InChIKey: DHPGYUMXUVSKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-(1-ethylpyrazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.637861
• LogD (pH = 7.4): 2.637871
• Log P: 2.637871
• 摩尔折射率: 108.9713 cm^3
• 极化性: 29.054092 Å^3
• 极化表面积: 48.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.42
• 极化表面积: 48.53 Å^2