N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase编号: 709964
• 分子式: C18H14F3N7O
• 平均质量: 401.3452696
• 单一同位素质量: 401.12119276
• SMILES: n1c(noc1c1cnc(NCCn2cnnc2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)c1ccc(nc1)NCCn1cnnc1)(F)F
• InChI: InChI=1S/C18H14F3N7O/c19-18(20,21)14-3-1-2-12(8-14)16-26-17(29-27-16)13-4-5-15(23-9-13)22-6-7-28-10-24-25-11-28/h1-5,8-11H,6-7H2,(H,22,23)
• InChIKey: NMMQZKXMGZNEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC传统名: N-[2-(1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• 别名: N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.15238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6402636
• LogD (pH = 7.4): 2.7590876
• Log P: 2.760845
• 摩尔折射率: 123.6676 cm^3
• 极化性: 36.484196 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.4
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7