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

• ChemBase编号: 371586
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C19H19N3O3S/c1-25-16-9-5-8-15(12-16)22-17(11-10-14-6-3-2-4-7-14)20-21-19(22)26-13-18(23)24/h2-9,12H,10-11,13H2,1H3,(H,23,24)
• InChIKey: ARSIIFHECJWWLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6193728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6030706
• LogD (pH = 7.4): 0.1560842
• Log P: 3.347358
• 摩尔折射率: 112.9138 cm^3
• 极化性: 39.44126 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 8
• 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