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

• ChemBase编号: 422937
• 分子式: C10H11N7S
• 平均质量: 261.30624
• 单一同位素质量: 261.07966439
• SMILES: c1(nnn(c1)Cc1nnc(s1)CC)c1ncc[nH]1
• Canonical SMILES: CCc1nnc(s1)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C10H11N7S/c1-2-8-14-15-9(18-8)6-17-5-7(13-16-17)10-11-3-4-12-10/h3-5H,2,6H2,1H3,(H,11,12)
• InChIKey: VFMQESNUWDALLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9632015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61812127
• LogD (pH = 7.4): 0.7072598
• Log P: 0.7086668
• 摩尔折射率: 89.3412 cm^3
• 极化性: 25.296373 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.2
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4