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

• ChemBase编号: 619991
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-12(13-6-3-2-4-7-13)21-16(14-8-5-9-18-10-14)19-20-17(21)24-11-15(22)23/h2-10,12H,11H2,1H3,(H,22,23)
• InChIKey: MSNZJQLFLWOZNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5665812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86372036
• LogD (pH = 7.4): -0.70221627
• Log P: 1.9227015
• 摩尔折射率: 104.5662 cm^3
• 极化性: 36.101982 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: 3.55
• LOG S: -4.32
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6