2,3,5-trimethyl-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazine

• ChemBase编号: 501211
• 分子式: C14H12F3N5
• 平均质量: 307.2737896
• 单一同位素质量: 307.10448007
• SMILES: c1(n2cc(C(F)(F)F)ccc2nn1)c1nc(c(nc1C)C)C
• Canonical SMILES: Cc1nc(C)c(nc1c1nnc2n1cc(cc2)C(F)(F)F)C
• InChI: InChI=1S/C14H12F3N5/c1-7-8(2)19-12(9(3)18-7)13-21-20-11-5-4-10(6-22(11)13)14(15,16)17/h4-6H,1-3H3
• InChIKey: GLTFBODJKDYXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazine
• IUPAC传统名: 2,3,5-trimethyl-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazine
• 别名: 6-(trifluoromethyl)-3-(3,5,6-trimethyl-2-pyrazinyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0462816
• LogD (pH = 7.4): 1.0463319
• Log P: 1.0463325
• 摩尔折射率: 86.3166 cm^3
• 极化性: 27.306742 Å^3
• 极化表面积: 55.97 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.11
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 2