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

• ChemBase编号: 436521
• 分子式: C16H11F3N4O2S
• 平均质量: 380.3443496
• 单一同位素质量: 380.05548127
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H11F3N4O2S/c17-16(18,19)11-5-1-2-6-12(11)23-14(10-4-3-7-20-8-10)21-22-15(23)26-9-13(24)25/h1-8H,9H2,(H,24,25)
• InChIKey: PXHUOCOHTQAYIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.256939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.420685
• LogD (pH = 7.4): -0.21920787
• Log P: 2.416443
• 摩尔折射率: 111.6054 cm^3
• 极化性: 34.287594 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5