5-{[4-phenyl-5-(2,4,6-trimethylphenyl)-1H-imidazol-1-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 648437
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnn[nH]1)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1n(cnc1c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C20H20N6/c1-13-9-14(2)18(15(3)10-13)20-19(16-7-5-4-6-8-16)21-12-26(20)11-17-22-24-25-23-17/h4-10,12H,11H2,1-3H3,(H,22,23,24,25)
• InChIKey: APCKFKIFLUHSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-phenyl-5-(2,4,6-trimethylphenyl)-1H-imidazol-1-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{[4-phenyl-5-(2,4,6-trimethylphenyl)imidazol-1-yl]methyl}-1H-1,2,3,4-tetrazole
• 别名: 5-[(5-mesityl-4-phenyl-1H-imidazol-1-yl)methyl]-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.544655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1713045
• LogD (pH = 7.4): 2.6843183
• Log P: 3.2833176
• 摩尔折射率: 105.0112 cm^3
• 极化性: 40.80111 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4