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

• ChemBase编号: 474419
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nncc(n1)c1ccc(cc1)C(F)(F)F)C)O
• InChI: InChI=1S/C14H15F3N4O2/c1-21(7-11(23)8-22)13-19-12(6-18-20-13)9-2-4-10(5-3-9)14(15,16)17/h2-6,11,22-23H,7-8H2,1H3
• InChIKey: ICGYNALAXVRFRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4471807
• LogD (pH = 7.4): 1.4472812
• Log P: 1.4472826
• 摩尔折射率: 79.9529 cm^3
• 极化性: 29.48055 Å^3
• 极化表面积: 82.37 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.57
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5