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

• ChemBase编号: 710053
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c2[nH]c3c(c2CC)cccc3)n(nc(n1)CCSC)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1[nH]c2c(c1CC)cccc2)CC(=O)O
• InChI: InChI=1S/C17H20N4O2S/c1-3-11-12-6-4-5-7-13(12)18-16(11)17-19-14(8-9-24-2)20-21(17)10-15(22)23/h4-7,18H,3,8-10H2,1-2H3,(H,22,23)
• InChIKey: NEWSLAGRLYUEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-ethyl-1H-indol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(3-ethyl-1H-indol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(3-ethyl-1H-indol-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.187599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3184502
• LogD (pH = 7.4): 0.5885487
• Log P: 3.6500323
• 摩尔折射率: 117.6335 cm^3
• 极化性: 38.02106 Å^3
• 极化表面积: 83.8 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.78
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7