2-butyl-5-chloro-4-[1-(1-methoxypropan-2-yl)-1H-imidazol-2-yl]-1H-imidazole

• ChemBase编号: 823505
• 分子式: C14H21ClN4O
• 平均质量: 296.79574
• 单一同位素质量: 296.14038899
• SMILES: c1(c2n(ccn2)C(COC)C)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nccn1C(COC)C
• InChI: InChI=1S/C14H21ClN4O/c1-4-5-6-11-17-12(13(15)18-11)14-16-7-8-19(14)10(2)9-20-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
• InChIKey: JQIKEYALAHCJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-chloro-4-[1-(1-methoxypropan-2-yl)-1H-imidazol-2-yl]-1H-imidazole
• IUPAC传统名: 2-butyl-4-chloro-5-[1-(1-methoxypropan-2-yl)imidazol-2-yl]-3H-imidazole
• 别名: 2'-butyl-5'-chloro-1-(2-methoxy-1-methylethyl)-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.158193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6788378
• LogD (pH = 7.4): 2.7700055
• Log P: 2.771995
• 摩尔折射率: 90.1317 cm^3
• 极化性: 31.418219 Å^3
• 极化表面积: 55.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.71
• 极化表面积: 55.73 Å^2