5-(3-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 657501
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c1(c2n(ccn2)CC)n(Cc2cc(c3nnn[nH]3)ccc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H16N8/c1-2-23-8-6-17-15(23)16-18-7-9-24(16)11-12-4-3-5-13(10-12)14-19-21-22-20-14/h3-10H,2,11H2,1H3,(H,19,20,21,22)
• InChIKey: OBONQGURWRAYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(3-{[2-(1-ethylimidazol-2-yl)imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• 别名: 1-ethyl-1'-[3-(1H-tetrazol-5-yl)benzyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 4.593164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83521086
• LogD (pH = 7.4): 0.34907797
• Log P: 1.1186396
• 摩尔折射率: 123.5514 cm^3
• 极化性: 33.846283 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.6
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5