[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone

• ChemBase编号: 5379
• 分子式: C16H8F3N3O2S
• 平均质量: 363.3138296
• 单一同位素质量: 363.02893217
• SMILES: c1ccccc1C#Cc1oc(cc1)C(=O)Sc1[nH]c(C(F)(F)F)nn1
• Canonical SMILES: O=C(c1ccc(o1)C#Cc1ccccc1)Sc1nnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
• InChIKey: VNGWUVBXUIDQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone
• IUPAC传统名: [5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone
• 别名: S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE

登记号

• PubChem SID: 160968808; 99444214
• PubChem CID: 2822496

理论计算性质

JChem

• Acid pKa: 4.836937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.516946
• LogD (pH = 7.4): 3.1679265
• Log P: 4.0712748
• 摩尔折射率: 82.5044 cm^3
• 极化性: 31.11446 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.9
• LOG S: -4.17
• 溶解度: 2.48e-02 g/l

详细说明

DrugBank - DB07743

Drug information: experimental