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

• ChemBase编号: 550995
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n(ccn1)CCCc1nnn[nH]1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1CCCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C15H18N6/c1-12(13-6-3-2-4-7-13)15-16-9-11-21(15)10-5-8-14-17-19-20-18-14/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,17,18,19,20)
• InChIKey: UZOKJURZOLFVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0597234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7310009
• LogD (pH = 7.4): 0.5352445
• Log P: 0.5922064
• 摩尔折射率: 83.3012 cm^3
• 极化性: 30.362595 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6