2-ethyl-5-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrimidine

• ChemBase编号: 344540
• 分子式: C13H10F3N5
• 平均质量: 293.2472096
• 单一同位素质量: 293.08883001
• SMILES: c12n(c(nn2)c2cnc(nc2)CC)cccc1C(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)c1nnc2n1cccc2C(F)(F)F
• InChI: InChI=1S/C13H10F3N5/c1-2-10-17-6-8(7-18-10)11-19-20-12-9(13(14,15)16)4-3-5-21(11)12/h3-7H,2H2,1H3
• InChIKey: AONGJZNVSWDABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrimidine
• 别名: 3-(2-ethyl-5-pyrimidinyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Log P: 2.019968
• 摩尔折射率: 83.1435 cm^3
• 极化性: 25.636982 Å^3
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.019913
• LogD (pH = 7.4): 2.0199673

Provided by Chembridge

• Log P: 1.63
• LOG S: -2.73
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0