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

• ChemBase编号: 538405
• 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)c1cc(cc(c1)C)C)C(c1nnn[nH]1)C
• Canonical SMILES: Cc1cc(C)cc(c1)c1c(ncn1C(c1nnn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-13-9-14(2)11-17(10-13)19-18(16-7-5-4-6-8-16)21-12-26(19)15(3)20-22-24-25-23-20/h4-12,15H,1-3H3,(H,22,23,24,25)
• InChIKey: ZJZAUMQPXASCBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4589076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1814625
• LogD (pH = 7.4): 2.7350433
• Log P: 3.306319
• 摩尔折射率: 104.4639 cm^3
• 极化性: 40.883026 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: 3.41
• LOG S: -4.63
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4