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

• ChemBase编号: 542157
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nnn(c1)Cc1n(cnc1)CC)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)Cc1cncn1CC
• InChI: InChI=1S/C14H17N5O/c1-3-12-5-6-14(20-12)13-9-19(17-16-13)8-11-7-15-10-18(11)4-2/h5-7,9-10H,3-4,8H2,1-2H3
• InChIKey: VWRAMGWMUFJCEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4198377
• LogD (pH = 7.4): 1.8841023
• Log P: 1.9421244
• 摩尔折射率: 87.2374 cm^3
• 极化性: 29.464472 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.5
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5