5-{1-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-3-ethyl-1,2,4-oxadiazole

• ChemBase编号: 856214
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(c2n(C(c3nc(no3)CC)C)ccn2)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1[nH]c(c(n1)c1nccn1C(c1onc(n1)CC)C)Cl
• InChI: InChI=1S/C16H21ClN6O/c1-4-6-7-12-19-13(14(17)20-12)15-18-8-9-23(15)10(3)16-21-11(5-2)22-24-16/h8-10H,4-7H2,1-3H3,(H,19,20)
• InChIKey: KWWHJXINACSBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-3-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)imidazol-1-yl]ethyl}-3-ethyl-1,2,4-oxadiazole
• 别名: 2'-butyl-5'-chloro-1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 10.145969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5486913
• LogD (pH = 7.4): 3.6352453
• Log P: 3.6371596
• 摩尔折射率: 102.9703 cm^3
• 极化性: 35.38414 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.28
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7