5-[(benzyloxy)methyl]-1-tert-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 417144
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1(c(nc(n1)CCOC)COCc1ccccc1)C(C)(C)C
• Canonical SMILES: COCCc1nc(n(n1)C(C)(C)C)COCc1ccccc1
• InChI: InChI=1S/C17H25N3O2/c1-17(2,3)20-16(18-15(19-20)10-11-21-4)13-22-12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
• InChIKey: ZAVKOBGVHWFTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-tert-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-tert-butyl-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 5-[(benzyloxy)methyl]-1-tert-butyl-3-(2-methoxyethyl)-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): 2.7658474
• LogD (pH = 7.4): 2.76586
• Log P: 2.7658603
• 摩尔折射率: 99.225 cm^3
• 极化性: 33.6375 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.92
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8