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

• ChemBase编号: 577611
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: c1(c2n(C(c3nccs3)C)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1C(c1nccs1)C
• InChI: InChI=1S/C12H14N6S/c1-3-18-11(15-8-16-18)10-13-4-6-17(10)9(2)12-14-5-7-19-12/h4-9H,3H2,1-2H3
• InChIKey: PRWNDIPDOYPUSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5652994
• LogD (pH = 7.4): 1.603598
• Log P: 1.6041119
• 摩尔折射率: 105.4445 cm^3
• 极化性: 27.29082 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.86
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4