5-{4-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole

• ChemBase编号: 424680
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(c2n(c3ccc(Oc4nnn[nH]4)cc3)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1)(C)C
• InChI: InChI=1S/C17H18N8O/c1-17(2,3)14-10-13(19-20-14)15-18-8-9-25(15)11-4-6-12(7-5-11)26-16-21-23-24-22-16/h4-10H,1-3H3,(H,19,20)(H,21,22,23,24)
• InChIKey: UUWYDTMGWIVTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{4-[2-(5-tert-butyl-1H-pyrazol-3-yl)imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• 别名: 5-{4-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]phenoxy}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 1.6601603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6908786
• LogD (pH = 7.4): 1.7441183
• Log P: 1.1944118
• 摩尔折射率: 118.9415 cm^3
• 极化性: 37.184574 Å^3
• 极化表面积: 110.19 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: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 110.19 Å^2
• 可自由旋转的化学键: 5