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

• ChemBase编号: 408610
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(nnn(c1)Cc1nc(cs1)CC)c1oc(cc1)CC
• Canonical SMILES: CCc1csc(n1)Cn1nnc(c1)c1ccc(o1)CC
• InChI: InChI=1S/C14H16N4OS/c1-3-10-9-20-14(15-10)8-18-7-12(16-17-18)13-6-5-11(4-2)19-13/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: GMJJSVRTGDKBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(5-ethylfuran-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(5-ethylfuran-2-yl)-1,2,3-triazole
• 别名: 4-(5-ethyl-2-furyl)-1-[(4-ethyl-1,3-thiazol-2-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): 3.1234717
• LogD (pH = 7.4): 3.1239681
• Log P: 3.1239746
• 摩尔折射率: 88.5136 cm^3
• 极化性: 30.427399 Å^3
• 极化表面积: 56.74 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: 3.69
• LOG S: -4.46
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5