4-(2,4-dimethoxyphenyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 688927
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nnn(c1)Cc1cn(nc1)CC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nnn(c1)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H19N5O2/c1-4-20-9-12(8-17-20)10-21-11-15(18-19-21)14-6-5-13(22-2)7-16(14)23-3/h5-9,11H,4,10H2,1-3H3
• InChIKey: AIPKOYADHLZWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2470279
• LogD (pH = 7.4): 2.2471035
• Log P: 2.2471044
• 摩尔折射率: 109.2736 cm^3
• 极化性: 34.012135 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.33
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6