1-({3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 725278
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: c1(nc(nn1C)Cc1cc(c(cc1)OC)OC)Cn1nnnc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)Cn1cnnn1)C
• InChI: InChI=1S/C14H17N7O2/c1-20-14(8-21-9-15-18-19-21)16-13(17-20)7-10-4-5-11(22-2)12(6-10)23-3/h4-6,9H,7-8H2,1-3H3
• InChIKey: VOZTWYKJMDHSBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8049463
• LogD (pH = 7.4): 0.80502224
• Log P: 0.80502325
• 摩尔折射率: 107.8244 cm^3
• 极化性: 30.9092 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.92
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6