2-({3-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}sulfanyl)-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 620559
• 分子式: C18H18N6S2
• 平均质量: 382.50572
• 单一同位素质量: 382.10343661
• SMILES: c1(c(ncn1CCCSc1sc(nn1)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1nnc(s1)SCCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H18N6S2/c1-13-22-23-18(26-13)25-11-5-10-24-12-21-15(14-6-3-2-4-7-14)16(24)17-19-8-9-20-17/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20)
• InChIKey: VFKUXVAIJXPXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
• IUPAC传统名: 2-({3-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]propyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
• 别名: 3'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.026104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5310073
• LogD (pH = 7.4): 2.898328
• Log P: 2.9063096
• 摩尔折射率: 117.6153 cm^3
• 极化性: 41.963154 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7