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

• ChemBase编号: 542035
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: n1(c(c2cn(nc2)CC)nc(n1)CCSC)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1cnn(c1)CC)CC(=O)O
• InChI: InChI=1S/C12H17N5O2S/c1-3-16-7-9(6-13-16)12-14-10(4-5-20-2)15-17(12)8-11(18)19/h6-7H,3-5,8H2,1-2H3,(H,18,19)
• InChIKey: NIXBSTQBIMALBB-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]acetic acid
• IUPAC传统名: [5-(1-ethylpyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(1-ethyl-1H-pyrazol-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.828744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25032097
• LogD (pH = 7.4): -1.853841
• Log P: 1.4276708
• 摩尔折射率: 110.6793 cm^3
• 极化性: 29.691177 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.01
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7