2-{2-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

• ChemBase编号: 824749
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: n1c(nn(c1CCc1nccnc1)CC(F)(F)F)C1CCOCC1
• Canonical SMILES: FC(Cn1nc(nc1CCc1cnccn1)C1CCOCC1)(F)F
• InChI: InChI=1S/C15H18F3N5O/c16-15(17,18)10-23-13(2-1-12-9-19-5-6-20-12)21-14(22-23)11-3-7-24-8-4-11/h5-6,9,11H,1-4,7-8,10H2
• InChIKey: SVRWGBKHCPUNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}pyrazine
• 别名: 2-{2-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3327173
• LogD (pH = 7.4): 1.333091
• Log P: 1.3330958
• 摩尔折射率: 91.9867 cm^3
• 极化性: 29.709303 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6