8-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinoline

• ChemBase编号: 432895
• 分子式: C13H9F3N4
• 平均质量: 278.2325696
• 单一同位素质量: 278.07793097
• SMILES: c1(nc(n[nH]1)c1c2c(nccc2)c(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1n[nH]c(n1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N4/c1-7-4-5-9(8-3-2-6-17-10(7)8)11-18-12(20-19-11)13(14,15)16/h2-6H,1H3,(H,18,19,20)
• InChIKey: YBTFTHLHRISLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinoline
• IUPAC传统名: 8-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinoline
• 别名: 8-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinoline

理论计算性质

JChem

• Acid pKa: 6.88171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8837483
• LogD (pH = 7.4): 3.324055
• Log P: 3.9196439
• 摩尔折射率: 78.744 cm^3
• 极化性: 25.907307 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2