5-(2,4-dimethoxyphenyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 404263
• 分子式: C19H17F3N4O3
• 平均质量: 406.3584896
• 单一同位素质量: 406.12527508
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H17F3N4O3/c1-27-13-7-8-14(17(9-13)28-2)15-11-24-26-18(25-15)23-10-12-5-3-4-6-16(12)29-19(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,25,26)
• InChIKey: WLMYTMWAOFFWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxyphenyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2,4-dimethoxyphenyl)-N-[2-(trifluoromethoxy)benzyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.7039175
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.0947976
• LogD (pH = 7.4): 4.094845
• Log P: 4.0948477
• 摩尔折射率: 98.0989 cm^3
• 极化性: 37.975536 Å^3
• 极化表面积: 78.39 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: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.35
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 5