5-{3-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 694869
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(c2oc(cc2)CC)n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: CCc1ccc(o1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C13H16N6O/c1-2-10-5-6-11(20-10)13-14-7-9-19(13)8-3-4-12-15-17-18-16-12/h5-7,9H,2-4,8H2,1H3,(H,15,16,17,18)
• InChIKey: BHHZSOUJVIBFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(5-ethylfuran-2-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.1234784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88702273
• LogD (pH = 7.4): -0.07362694
• Log P: 1.044453
• 摩尔折射率: 86.7303 cm^3
• 极化性: 27.939901 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.77
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6