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

• ChemBase编号: 651873
• 分子式: C12H8F3N5O
• 平均质量: 295.2200296
• 单一同位素质量: 295.06809456
• SMILES: c12n(c(nn2)c2cnc(nc2)OC)cccc1C(F)(F)F
• Canonical SMILES: COc1ncc(cn1)c1nnc2n1cccc2C(F)(F)F
• InChI: InChI=1S/C12H8F3N5O/c1-21-11-16-5-7(6-17-11)9-18-19-10-8(12(13,14)15)3-2-4-20(9)10/h2-6H,1H3
• InChIKey: JMLRKYZLDRJHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2992895
• LogD (pH = 7.4): 1.2993205
• Log P: 1.2993209
• 摩尔折射率: 80.3014 cm^3
• 极化性: 24.663988 Å^3
• 极化表面积: 65.2 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.67
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2