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

• ChemBase编号: 445301
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: C(c1cc(c2nc(nnc2)NCc2cc(c(cc2)OC)OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(CNc2nncc(n2)c2cccc(c2)C(F)(F)F)ccc1OC
• InChI: InChI=1S/C19H17F3N4O2/c1-27-16-7-6-12(8-17(16)28-2)10-23-18-25-15(11-24-26-18)13-4-3-5-14(9-13)19(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,25,26)
• InChIKey: CNTHPNPTXZYOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.886972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5414789
• LogD (pH = 7.4): 3.5415816
• Log P: 3.5415845
• 摩尔折射率: 101.0023 cm^3
• 极化性: 37.227703 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.49
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 4