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

• ChemBase编号: 687740
• 分子式: C20H19N7S
• 平均质量: 389.47676
• 单一同位素质量: 389.14226464
• SMILES: c12n(nc(s1)C)cc(n2)CCn1c(c2nc(c[nH]2)C)c(nc1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(CCc2cn3c(n2)sc(n3)C)cnc1c1ccccc1
• InChI: InChI=1S/C20H19N7S/c1-13-10-21-19(23-13)18-17(15-6-4-3-5-7-15)22-12-26(18)9-8-16-11-27-20(24-16)28-14(2)25-27/h3-7,10-12H,8-9H2,1-2H3,(H,21,23)
• InChIKey: CYUPSAIARYZUCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6992297
• LogD (pH = 7.4): 3.0382094
• Log P: 3.044673
• 摩尔折射率: 139.9807 cm^3
• 极化性: 42.5817 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.97
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5