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

• ChemBase编号: 629245
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(n(nc(n1)COCC)C(C)(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: CCOCc1nn(c(n1)Cc1cccc(c1)OC)C(C)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-6-22-12-15-18-16(20(19-15)17(2,3)4)11-13-8-7-9-14(10-13)21-5/h7-10H,6,11-12H2,1-5H3
• InChIKey: WGADLEVTHPYEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-(ethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-(ethoxymethyl)-5-(3-methoxybenzyl)-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): 3.0385866
• LogD (pH = 7.4): 3.0386255
• Log P: 3.038626
• 摩尔折射率: 99.3933 cm^3
• 极化性: 33.623516 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: 2.94
• LOG S: -3.92
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7