2-(1H-imidazol-4-yl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole

• ChemBase编号: 507109
• 分子式: C12H11N7S
• 平均质量: 285.32764
• 单一同位素质量: 285.07966439
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c2nc[nH]c2)ncc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C12H11N7S/c1-8-17-19-6-9(16-12(19)20-8)5-18-3-2-14-11(18)10-4-13-7-15-10/h2-4,6-7H,5H2,1H3,(H,13,15)
• InChIKey: AOPBPNDAFMJHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-(1H-imidazol-4-yl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)imidazole
• 别名: 1-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.298194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90176123
• LogD (pH = 7.4): 1.1056348
• Log P: 1.1090635
• 摩尔折射率: 105.6761 cm^3
• 极化性: 28.162697 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.81
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 3