2-[methyl({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1-phenylethan-1-ol

• ChemBase编号: 463201
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c1(nc(c2cc(C(F)(F)F)ccc2)cnn1)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc(c1)C(F)(F)F)CC(c1ccccc1)O
• InChI: InChI=1S/C19H17F3N4O/c1-26(12-17(27)13-6-3-2-4-7-13)18-24-16(11-23-25-18)14-8-5-9-15(10-14)19(20,21)22/h2-11,17,27H,12H2,1H3
• InChIKey: YZJAMVYHJDJEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl})amino]-1-phenylethanol
• 别名: 2-(methyl{5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.092673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8617651
• LogD (pH = 7.4): 3.8618565
• Log P: 3.8618577
• 摩尔折射率: 98.2732 cm^3
• 极化性: 36.449432 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.33
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5