N-[2-(pyridin-3-yloxy)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 555991
• 分子式: C17H14F3N5O
• 平均质量: 361.3211696
• 单一同位素质量: 361.11504475
• SMILES: C(c1cc(c2nc(nnc2)NCCOc2cnccc2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cnnc(n1)NCCOc1cccnc1)(F)F
• InChI: InChI=1S/C17H14F3N5O/c18-17(19,20)13-4-1-3-12(9-13)15-11-23-25-16(24-15)22-7-8-26-14-5-2-6-21-10-14/h1-6,9-11H,7-8H2,(H,22,24,25)
• InChIKey: NIMIEHAHVOXYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(pyridin-3-yloxy)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-[2-(3-pyridinyloxy)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.023944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4894364
• LogD (pH = 7.4): 2.5578651
• Log P: 2.558831
• 摩尔折射率: 91.8586 cm^3
• 极化性: 33.833138 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.98
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6