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

• ChemBase编号: 328148
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: C(c1ccc(c2nc(nnc2)NCCCOc2cnccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)NCCCOc1cccnc1)(F)F
• InChI: InChI=1S/C18H16F3N5O/c19-18(20,21)14-6-4-13(5-7-14)16-12-24-26-17(25-16)23-9-2-10-27-15-3-1-8-22-11-15/h1,3-8,11-12H,2,9-10H2,(H,23,25,26)
• InChIKey: AEYDIYMDAGLJBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.831512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5488012
• LogD (pH = 7.4): 2.6178164
• Log P: 2.6187906
• 摩尔折射率: 96.724 cm^3
• 极化性: 35.656948 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.33
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 7