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

• ChemBase编号: 331283
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: c1(c2n(ccn2)CCc2c(ncs2)C)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCc1scnc1C
• InChI: InChI=1S/C13H16N6S/c1-3-19-13(15-8-17-19)12-14-5-7-18(12)6-4-11-10(2)16-9-20-11/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: PUSPUVOOQZRABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazol-2-yl}-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[2-(4-methyl-1,3-thiazol-5-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): 1.4686245
• LogD (pH = 7.4): 1.5140373
• Log P: 1.514652
• 摩尔折射率: 110.8646 cm^3
• 极化性: 28.965677 Å^3
• 极化表面积: 61.42 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: 1.44
• LOG S: -2.53
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5