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

• ChemBase编号: 652946
• 分子式: C13H17N7S
• 平均质量: 303.38598
• 单一同位素质量: 303.12661458
• SMILES: n1(c(nnc1C)SCCn1c(c2ncc[nH]2)ncc1)CC
• Canonical SMILES: CCn1c(SCCn2ccnc2c2ncc[nH]2)nnc1C
• InChI: InChI=1S/C13H17N7S/c1-3-20-10(2)17-18-13(20)21-9-8-19-7-6-16-12(19)11-14-4-5-15-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)
• InChIKey: QVWDJIAAAMWFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.239566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6934925
• LogD (pH = 7.4): 0.8390871
• Log P: 0.8414266
• 摩尔折射率: 105.7127 cm^3
• 极化性: 31.14703 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.01
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6