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

• ChemBase编号: 384193
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C18H18N6O/c1-2-14-8-9-15(25-14)18-17(13-6-4-3-5-7-13)19-12-24(18)11-10-16-20-22-23-21-16/h3-9,12H,2,10-11H2,1H3,(H,20,21,22,23)
• InChIKey: YLVSEDDJMPOXRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.031125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1445627
• LogD (pH = 7.4): 1.2030206
• Log P: 2.3726687
• 摩尔折射率: 96.6516 cm^3
• 极化性: 37.703693 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6