5-[(2-methoxyethoxy)methyl]-1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazole

• ChemBase编号: 344429
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(nc(nc1COCCOC)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: COCCOCc1nc(nn1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-15-8-6-7-11-17(15)22-18(14-24-13-12-23-2)20-19(21-22)16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3
• InChIKey: WYMBKVZZULHJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyethoxy)methyl]-1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2-methoxyethoxy)methyl]-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
• 别名: 5-[(2-methoxyethoxy)methyl]-1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.039245
• LogD (pH = 7.4): 4.039246
• Log P: 4.039246
• 摩尔折射率: 105.9837 cm^3
• 极化性: 37.32694 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.97
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7