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

• ChemBase编号: 824707
• 分子式: C14H14F3N3O3S
• 平均质量: 361.3394696
• 单一同位素质量: 361.07079698
• SMILES: n1(c(nnc1SCC(=O)O)C(OC)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(c1nnc(n1c1ccccc1C(F)(F)F)SCC(=O)O)C
• InChI: InChI=1S/C14H14F3N3O3S/c1-8(23-2)12-18-19-13(24-7-11(21)22)20(12)10-6-4-3-5-9(10)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,21,22)
• InChIKey: YZABZYZSVKEOIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9894557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1306987
• LogD (pH = 7.4): -0.51464164
• Log P: 2.6506312
• 摩尔折射率: 94.0487 cm^3
• 极化性: 31.26879 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.85
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6