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

• ChemBase编号: 636635
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C#N)cc1)C(c1ccccc1)C
• Canonical SMILES: CC(n1c(SCC(=O)O)nnc1c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c1-13(15-5-3-2-4-6-15)23-18(16-9-7-14(11-20)8-10-16)21-22-19(23)26-12-17(24)25/h2-10,13H,12H2,1H3,(H,24,25)
• InChIKey: JLOWWYNTNVQPBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8929708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.004496
• LogD (pH = 7.4): 0.40075302
• Log P: 3.6190314
• 摩尔折射率: 112.4447 cm^3
• 极化性: 38.82408 Å^3
• 极化表面积: 91.8 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: 4.28
• LOG S: -5.38
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 6