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

• ChemBase编号: 234235
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1(c(nnc1COc1c(C)cccc1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)COc1ccccc1C
• InChI: InChI=1S/C18H17N3O3S/c1-13-7-5-6-10-15(13)24-11-16-19-20-18(25-12-17(22)23)21(16)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,22,23)
• InChIKey: PJCHXSIPRHAODA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02228337
• PubChem SID: 164290145
• PubChem CID: 1076906

理论计算性质

• Acid pKa: 3.5492895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0304554
• LogD (pH = 7.4): -0.47800347
• Log P: 2.9791
• 摩尔折射率: 108.131 cm^3
• 极化性: 37.677807 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

分子性质

理化性质

• 疏水性(logP): 2.854

产品相关信息

• 纯度: 95%