3-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-2-ethoxypyridine

• ChemBase编号: 353251
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C13H15N7O/c1-4-21-12-10(6-5-7-14-12)11-8(2)17-20(9(11)3)13-15-18-19-16-13/h5-7H,4H2,1-3H3,(H,15,16,18,19)
• InChIKey: QXZAJPXWTXIBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-2-ethoxypyridine
• IUPAC传统名: 3-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]-2-ethoxypyridine
• 别名: 3-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-2-ethoxypyridine

理论计算性质

JChem

• Acid pKa: 5.751772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3435298
• LogD (pH = 7.4): 0.20440823
• Log P: 1.5531828
• 摩尔折射率: 80.3994 cm^3
• 极化性: 29.759062 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.27
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 4