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

• ChemBase编号: 521538
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCc1n(cnn1)CC)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)CCc1nncn1CC
• InChI: InChI=1S/C21H23N5O/c1-3-17-10-11-18(27-17)21-20(16-8-6-5-7-9-16)22-14-26(21)13-12-19-24-23-15-25(19)4-2/h5-11,14-15H,3-4,12-13H2,1-2H3
• InChIKey: LJAMAMPKYWBGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9431899
• LogD (pH = 7.4): 2.9965665
• Log P: 2.997299
• 摩尔折射率: 107.2073 cm^3
• 极化性: 42.205784 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 3.02
• LOG S: -4.41
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7