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

• ChemBase编号: 689033
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(c(nnc1CCc1ccccc1)SCC(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(CCc2ccccc2)nnc1SCC(=O)O
• InChI: InChI=1S/C19H19N3O3S/c1-25-16-10-6-5-9-15(16)22-17(12-11-14-7-3-2-4-8-14)20-21-19(22)26-13-18(23)24/h2-10H,11-13H2,1H3,(H,23,24)
• InChIKey: ZTBARRQBFJXVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7854753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7701817
• LogD (pH = 7.4): 0.22449203
• Log P: 3.380296
• 摩尔折射率: 112.9138 cm^3
• 极化性: 39.444782 Å^3
• 极化表面积: 77.24 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: 2.89
• LOG S: -3.96
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 8