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

• ChemBase编号: 528238
• 分子式: C12H10F3N5
• 平均质量: 281.2365096
• 单一同位素质量: 281.08883001
• SMILES: c1(c2n(nc(c2)C)C)n2c(c(C(F)(F)F)ccc2)nn1
• Canonical SMILES: Cc1nn(c(c1)c1nnc2n1cccc2C(F)(F)F)C
• InChI: InChI=1S/C12H10F3N5/c1-7-6-9(19(2)18-7)11-17-16-10-8(12(13,14)15)4-3-5-20(10)11/h3-6H,1-2H3
• InChIKey: IRXMUZVXVGKVPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1807107
• LogD (pH = 7.4): 1.1809448
• Log P: 1.1809479
• 摩尔折射率: 90.6003 cm^3
• 极化性: 24.179197 Å^3
• 极化表面积: 48.01 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: 0
• Log P: 1.8
• LOG S: -2.79
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1