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

• ChemBase编号: 315611
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: n1(c(nnc1)Cc1nnn[nH]1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1Cc1nnn[nH]1)OC
• InChI: InChI=1S/C12H13N7O2/c1-20-8-3-4-10(21-2)9(5-8)19-7-13-16-12(19)6-11-14-17-18-15-11/h3-5,7H,6H2,1-2H3,(H,14,15,17,18)
• InChIKey: JUOMSLAHTJEKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5590587
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.85285854
• LogD (pH = 7.4): -1.5361316
• Log P: 0.051355377
• 摩尔折射率: 88.0494 cm^3
• 极化性: 28.063622 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.7
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 5