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

• ChemBase编号: 479853
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(CC)cccc1)C(c1nnn[nH]1)C
• Canonical SMILES: CCc1ccccc1c1c(ncn1C(c1[nH]nnn1)C)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-3-15-9-7-8-12-17(15)19-18(16-10-5-4-6-11-16)21-13-26(19)14(2)20-22-24-25-23-20/h4-14H,3H2,1-2H3,(H,22,23,24,25)
• InChIKey: RYCJDDLDIBJQCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4585557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1137488
• LogD (pH = 7.4): 2.666217
• Log P: 3.2390954
• 摩尔折射率: 104.0237 cm^3
• 极化性: 40.96319 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.4
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5