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

• ChemBase编号: 793969
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-2-15-10-11-16(26-15)19-18(14-7-4-3-5-8-14)20-13-25(19)12-6-9-17-21-23-24-22-17/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,21,22,23,24)
• InChIKey: QGPWNVNLDVPVBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0975666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4799857
• LogD (pH = 7.4): 1.5020223
• Log P: 2.6882944
• 摩尔折射率: 101.4066 cm^3
• 极化性: 39.54852 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7