5-(2,6-dimethoxyphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 755085
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCc1cn(nc1)CC
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1cnn(c1)CC)OC
• InChI: InChI=1S/C17H20N6O2/c1-4-23-11-12(9-20-23)8-18-17-21-13(10-19-22-17)16-14(24-2)6-5-7-15(16)25-3/h5-7,9-11H,4,8H2,1-3H3,(H,18,21,22)
• InChIKey: LGQYTKVTKOFMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.614711
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4483156
• LogD (pH = 7.4): 1.4484003
• Log P: 1.448404
• 摩尔折射率: 108.6806 cm^3
• 极化性: 36.636166 Å^3
• 极化表面积: 86.98 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.19
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4