[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine

• ChemBase编号: 284363
• 分子式: C8H11F3N4
• 平均质量: 220.1949496
• 单一同位素质量: 220.09358103
• SMILES: n12c(nnc1CCC(C(F)(F)F)C2)CN
• Canonical SMILES: NCc1nnc2n1CC(CC2)C(F)(F)F
• InChI: InChI=1S/C8H11F3N4/c9-8(10,11)5-1-2-6-13-14-7(3-12)15(6)4-5/h5H,1-4,12H2
• InChIKey: KYVOJELSYUUTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine
• IUPAC传统名: [6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine
• 别名: [6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine

登记号

• MDL号: MFCD22566101
• PubChem SID: 180669894
• PubChem CID: 71756351

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6604767
• LogD (pH = 7.4): -0.93429786
• Log P: -0.27107182
• 摩尔折射率: 49.1156 cm^3
• 极化性: 17.459896 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 55 - 57°C
• 疏水性(logP): -1.143

产品相关信息

• 纯度: 95%