5-tert-butyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrazole

• ChemBase编号: 544418
• 分子式: C14H14F3N5
• 平均质量: 309.2896696
• 单一同位素质量: 309.12013013
• SMILES: n12c(c(C(F)(F)F)ccc2)nnc1c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)c1nnc2n1cccc2C(F)(F)F)(C)C
• InChI: InChI=1S/C14H14F3N5/c1-13(2,3)10-7-9(18-19-10)12-21-20-11-8(14(15,16)17)5-4-6-22(11)12/h4-7H,1-3H3,(H,18,19)
• InChIKey: QGRKBZHJWNCQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrazole
• IUPAC传统名: 3-tert-butyl-5-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2H-pyrazole
• 别名: 3-(5-tert-butyl-1H-pyrazol-3-yl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 12.243637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.856787
• LogD (pH = 7.4): 2.8568017
• Log P: 2.8568082
• 摩尔折射率: 89.0867 cm^3
• 极化性: 27.88626 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.12
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2