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

• ChemBase编号: 440650
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1(c(c2oc(c(c2)C)C)c(nc1)c1ccccc1)C(c1nnn[nH]1)C
• Canonical SMILES: Cc1oc(cc1C)c1c(ncn1C(c1[nH]nnn1)C)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-11-9-15(25-13(11)3)17-16(14-7-5-4-6-8-14)19-10-24(17)12(2)18-20-22-23-21-18/h4-10,12H,1-3H3,(H,20,21,22,23)
• InChIKey: JEBAEERJDRYGBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.609845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.140039
• LogD (pH = 7.4): 1.4850845
• Log P: 2.4616406
• 摩尔折射率: 96.9633 cm^3
• 极化性: 37.70375 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.99
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4