1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 755552
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(nc(n1)Cc1cc(c(cc1)OC)OC)C(C)(C)C)Cn1nncc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)Cn1nncc1)C(C)(C)C
• InChI: InChI=1S/C18H24N6O2/c1-18(2,3)24-17(12-23-9-8-19-22-23)20-16(21-24)11-13-6-7-14(25-4)15(10-13)26-5/h6-10H,11-12H2,1-5H3
• InChIKey: LFWJBUDLDHPVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-{[1-tert-butyl-3-(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2458422
• LogD (pH = 7.4): 2.245918
• Log P: 2.245919
• 摩尔折射率: 121.4138 cm^3
• 极化性: 37.238605 Å^3
• 极化表面积: 79.88 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 7