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

• ChemBase编号: 675858
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1c(c(n(c1)CCc1nnn[nH]1)C(CCC)C)c1ccccc1
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)CCc1nnn[nH]1)C
• InChI: InChI=1S/C17H22N6/c1-3-7-13(2)17-16(14-8-5-4-6-9-14)18-12-23(17)11-10-15-19-21-22-20-15/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,19,20,21,22)
• InChIKey: JQZDRNCFFGHEPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9651394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2114286
• LogD (pH = 7.4): 1.8096375
• Log P: 2.1122518
• 摩尔折射率: 92.9206 cm^3
• 极化性: 35.40629 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.74
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7