2-{[5-(2-methylpropyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 547904
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)c1cnccc1
• Canonical SMILES: CC(Cc1nnc(n1c1cccnc1)SCC(=O)O)C
• InChI: InChI=1S/C13H16N4O2S/c1-9(2)6-11-15-16-13(20-8-12(18)19)17(11)10-4-3-5-14-7-10/h3-5,7,9H,6,8H2,1-2H3,(H,18,19)
• InChIKey: BCMIBLHXSRQEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-methylpropyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(2-methylpropyl)-4-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: [(5-isobutyl-4-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7638693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08878066
• LogD (pH = 7.4): -1.479997
• Log P: 0.57807726
• 摩尔折射率: 88.7473 cm^3
• 极化性: 30.21161 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 0.97
• LOG S: -1.76
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6