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

• ChemBase编号: 548808
• 分子式: C12H13N7O
• 平均质量: 271.27792
• 单一同位素质量: 271.11815807
• SMILES: n1(c(nnc1)Cc1nnn[nH]1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1Cc1nnn[nH]1)C
• InChI: InChI=1S/C12H13N7O/c1-8-3-4-10(20-2)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: GCOIADDUSMPBSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5590672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18175998
• LogD (pH = 7.4): -0.8650385
• Log P: 0.72244805
• 摩尔折射率: 86.6274 cm^3
• 极化性: 27.273893 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.01
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 4