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

• ChemBase编号: 582550
• 分子式: C15H10F3N3O3S
• 平均质量: 369.3184096
• 单一同位素质量: 369.03949686
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1ccco1
• InChI: InChI=1S/C15H10F3N3O3S/c16-15(17,18)9-4-1-2-5-10(9)21-13(11-6-3-7-24-11)19-20-14(21)25-8-12(22)23/h1-7H,8H2,(H,22,23)
• InChIKey: IKBSAKOXPOYCCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 106.1532 cm^3
• 极化性: 32.15215 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.5349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2093925
• LogD (pH = 7.4): 0.43744355
• Log P: 3.2179406

Provided by Chembridge

• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.1