2-(2-butyl-1H-imidazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 784387
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c2n(ccn2)CCC2N(CCC2)C)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCC1CCCN1C
• InChI: InChI=1S/C17H27N5/c1-3-4-7-16-19-13-15(20-16)17-18-9-12-22(17)11-8-14-6-5-10-21(14)2/h9,12-14H,3-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: DKFGJFUMTAXPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-1H-imidazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2-butyl-1H-imidazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazole
• 别名: 2'-butyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.693267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1383915
• LogD (pH = 7.4): 0.13734345
• Log P: 2.627509
• 摩尔折射率: 99.9592 cm^3
• 极化性: 35.139225 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7