2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 338560
• 分子式: C10H9F3N4O2
• 平均质量: 274.1992696
• 单一同位素质量: 274.06776021
• SMILES: c1(nc(n[nH]1)c1c(nc(cc1)OC)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(c(n1)OC)c1n[nH]c(n1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4O2/c1-18-6-4-3-5(8(14-6)19-2)7-15-9(17-16-7)10(11,12)13/h3-4H,1-2H3,(H,15,16,17)
• InChIKey: QHUSKISCJCBPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
• 别名: 2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 6.599117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8601418
• LogD (pH = 7.4): 2.0988474
• Log P: 2.892436
• 摩尔折射率: 71.178 cm^3
• 极化性: 22.040722 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.58
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4