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

• ChemBase编号: 374305
• 分子式: C13H13N7S
• 平均质量: 299.35422
• 单一同位素质量: 299.09531445
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c2c(nc[nH]2)C)ncc1
• Canonical SMILES: Cc1sc2n(n1)cc(n2)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H13N7S/c1-8-11(16-7-15-8)12-14-3-4-19(12)5-10-6-20-13(17-10)21-9(2)18-20/h3-4,6-7H,5H2,1-2H3,(H,15,16)
• InChIKey: HDTAOGORLIOADW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.182063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2575568
• LogD (pH = 7.4): 0.76116824
• Log P: 0.7745845
• 摩尔折射率: 110.5171 cm^3
• 极化性: 29.907598 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: 0.71
• LOG S: -1.99
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 3