N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 762960
• 分子式: C17H16F3N5S
• 平均质量: 379.4026496
• 单一同位素质量: 379.1078512
• SMILES: c1(nc(sc1C)C)C(Nc1nc(c2cc(C(F)(F)F)ccc2)cnn1)C
• Canonical SMILES: Cc1sc(c(n1)C(Nc1nncc(n1)c1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C17H16F3N5S/c1-9(15-10(2)26-11(3)23-15)22-16-24-14(8-21-25-16)12-5-4-6-13(7-12)17(18,19)20/h4-9H,1-3H3,(H,22,24,25)
• InChIKey: GQXSOJXXYHYLAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.384785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.93147
• LogD (pH = 7.4): 3.9347951
• Log P: 3.9348814
• 摩尔折射率: 96.753 cm^3
• 极化性: 35.371914 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.42
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4