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

• ChemBase编号: 239722
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(SCC(=O)O)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C18H17N3O3S/c1-12-3-5-13(6-4-12)17-19-20-18(25-11-16(22)23)21(17)14-7-9-15(24-2)10-8-14/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: NKLLXTYBRVUZCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07364247
• PubChem SID: 164295632
• PubChem CID: 16637059

理论计算性质

• Acid pKa: 3.8048582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4344999
• LogD (pH = 7.4): -0.20035733
• Log P: 3.1357
• 摩尔折射率: 119.293 cm^3
• 极化性: 38.34444 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.62

产品相关信息

• 纯度: 95%