2-(4,5-dimethylfuran-2-yl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole

• ChemBase编号: 651736
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c2oc(c(c2)C)C)ncc1
• Canonical SMILES: Cc1sc2n(n1)cc(n2)Cn1ccnc1c1oc(c(c1)C)C
• InChI: InChI=1S/C15H15N5OS/c1-9-6-13(21-10(9)2)14-16-4-5-19(14)7-12-8-20-15(17-12)22-11(3)18-20/h4-6,8H,7H2,1-3H3
• InChIKey: SHPPYKQQZVGLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethylfuran-2-yl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-(4,5-dimethylfuran-2-yl)-1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)imidazole
• 别名: 6-{[2-(4,5-dimethyl-2-furyl)-1H-imidazol-1-yl]methyl}-2-methylimidazo[2,1-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5236769
• LogD (pH = 7.4): 2.613615
• Log P: 2.6149125
• 摩尔折射率: 115.6751 cm^3
• 极化性: 31.726776 Å^3
• 极化表面积: 61.15 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: 0
• Log P: 1.4
• LOG S: -2.68
• 极化表面积: 61.15 Å^2
• 可自由旋转的化学键: 3