4-(2,5-dimethoxyphenyl)-3-(1-methoxyethyl)-4H-1,2,4-triazole

• ChemBase编号: 702144
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1(c(nnc1)C(OC)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cnnc1C(OC)C)OC
• InChI: InChI=1S/C13H17N3O3/c1-9(17-2)13-15-14-8-16(13)11-7-10(18-3)5-6-12(11)19-4/h5-9H,1-4H3
• InChIKey: VTILAASPAAFBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-3-(1-methoxyethyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-3-(1-methoxyethyl)-1,2,4-triazole
• 别名: 4-(2,5-dimethoxyphenyl)-3-(1-methoxyethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9782817
• LogD (pH = 7.4): 0.97832304
• Log P: 0.9783235
• 摩尔折射率: 82.537 cm^3
• 极化性: 27.795652 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.53
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5