5-(2-butyl-1H-imidazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 436194
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(c2c(ncn2CCC2N(CCC2)C)c2ccccc2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1n(CCC2CCCN2C)cnc1c1ccccc1
• InChI: InChI=1S/C23H31N5/c1-3-4-12-21-24-16-20(26-21)23-22(18-9-6-5-7-10-18)25-17-28(23)15-13-19-11-8-14-27(19)2/h5-7,9-10,16-17,19H,3-4,8,11-15H2,1-2H3,(H,24,26)
• InChIKey: DLWSGPJMWKYEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-1H-imidazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2-butyl-1H-imidazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenylimidazole
• 别名: 2-butyl-3'-[2-(1-methylpyrrolidin-2-yl)ethyl]-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.504218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19573185
• LogD (pH = 7.4): 1.590857
• Log P: 4.203041
• 摩尔折射率: 114.6355 cm^3
• 极化性: 46.874847 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.74
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8