3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 734128
• 分子式: C21H21F3N6
• 平均质量: 414.4268496
• 单一同位素质量: 414.17797936
• SMILES: c1(nc(c2cc(C(F)(F)F)ccc2)cnn1)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)c1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N6/c1-14-10-18(11-15(2)26-14)29-6-8-30(9-7-29)20-27-19(13-25-28-20)16-4-3-5-17(12-16)21(22,23)24/h3-5,10-13H,6-9H2,1-2H3
• InChIKey: COWCWWHBMZSPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 3-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6395375
• LogD (pH = 7.4): 1.9389532
• Log P: 3.5510273
• 摩尔折射率: 111.2728 cm^3
• 极化性: 40.718487 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -6.9
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3