2-{[5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 232832
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(c(nnc1COc1c(cccc1C)C)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H19N3O3S/c1-13-7-6-8-14(2)18(13)25-11-16-20-21-19(26-12-17(23)24)22(16)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3,(H,23,24)
• InChIKey: HWWPQIBEGXKCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(2,6-dimethylphenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: ({5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

登记号

• CAS号: 64013-61-2
• MDL号: MFCD04627354
• PubChem SID: 164288742
• PubChem CID: 3669486

理论计算性质

• Acid pKa: 3.5593832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5074778
• LogD (pH = 7.4): -0.006699541
• Log P: 3.4463
• 摩尔折射率: 113.1722 cm^3
• 极化性: 39.44198 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): 3.353

产品相关信息

• 纯度: 95%