2-methyl-6-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)heptan-2-ol

• ChemBase编号: 586094
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Nc1nncc(n1)c1ccc(cc1)C(F)(F)F)CCCC(O)(C)C
• InChI: InChI=1S/C18H23F3N4O/c1-12(5-4-10-17(2,3)26)23-16-24-15(11-22-25-16)13-6-8-14(9-7-13)18(19,20)21/h6-9,11-12,26H,4-5,10H2,1-3H3,(H,23,24,25)
• InChIKey: AUFSZLPMWCYEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)heptan-2-ol
• IUPAC传统名: 2-methyl-6-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)heptan-2-ol
• 别名: 2-methyl-6-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)-2-heptanol

理论计算性质

JChem

• Acid pKa: 13.57971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5778477
• LogD (pH = 7.4): 3.577968
• Log P: 3.5779696
• 摩尔折射率: 97.3424 cm^3
• 极化性: 36.085575 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.9
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7