5-(2,6-dimethoxyphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 318824
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1ccccc1n1cncn1)OC
• InChI: InChI=1S/C20H19N7O2/c1-28-17-8-5-9-18(29-2)19(17)15-11-23-26-20(25-15)22-10-14-6-3-4-7-16(14)27-13-21-12-24-27/h3-9,11-13H,10H2,1-2H3,(H,22,25,26)
• InChIKey: RLIVCRHGZHJCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.664063
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0629246
• LogD (pH = 7.4): 2.0630312
• Log P: 2.0630348
• 摩尔折射率: 112.5644 cm^3
• 极化性: 42.418236 Å^3
• 极化表面积: 99.87 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: 8
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.33
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5