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

• ChemBase编号: 857830
• 分子式: C18H15N7S
• 平均质量: 361.4236
• 单一同位素质量: 361.11096452
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c(nc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H15N7S/c1-12-23-25-10-14(22-18(25)26-12)9-24-11-21-15(13-5-3-2-4-6-13)16(24)17-19-7-8-20-17/h2-8,10-11H,9H2,1H3,(H,19,20)
• InChIKey: YAROXECRZJIEHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.017634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3064356
• LogD (pH = 7.4): 2.6684988
• Log P: 2.67629
• 摩尔折射率: 130.6898 cm^3
• 极化性: 39.051926 Å^3
• 极化表面积: 76.69 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.06
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 4