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

• ChemBase编号: 528803
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c(ncn1CCCc1nnn[nH]1)c1ccccc1)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1c1n(CCCc2[nH]nnn2)cnc1c1ccccc1)C
• InChI: InChI=1S/C21H22N6/c1-15-8-6-9-16(2)19(15)21-20(17-10-4-3-5-11-17)22-14-27(21)13-7-12-18-23-25-26-24-18/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,23,24,25,26)
• InChIKey: DHQYAUMWQOXMPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.3033347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6403618
• LogD (pH = 7.4): 2.7458856
• Log P: 3.6754174
• 摩尔折射率: 109.4244 cm^3
• 极化性: 42.64798 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6