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

• ChemBase编号: 863819
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1(c(nnc1CCc1ccccc1)SCC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c22-16(23)12-24-17-20-19-15(9-8-13-5-2-1-3-6-13)21(17)14-7-4-10-18-11-14/h1-7,10-11H,8-9,12H2,(H,22,23)
• InChIKey: ONACZLLVQHQIFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5803423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86372185
• LogD (pH = 7.4): -0.6796481
• Log P: 1.3731486
• 摩尔折射率: 104.2937 cm^3
• 极化性: 36.02957 Å^3
• 极化表面积: 80.9 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: 1.46
• LOG S: -2.53
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 7