N-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}aniline

• ChemBase编号: 507212
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c2c(ncn2CCNc2ccccc2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCNc2ccccc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-16-23-14-19(25-16)21-20(17-8-4-2-5-9-17)24-15-26(21)13-12-22-18-10-6-3-7-11-18/h2-11,14-15,22H,12-13H2,1H3,(H,23,25)
• InChIKey: UEDZBTSRJRDAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}aniline
• IUPAC传统名: N-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}aniline
• 别名: N-[2-(2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)ethyl]aniline

理论计算性质

JChem

• 摩尔折射率: 104.9937 cm^3
• 极化性: 42.080856 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.655294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6345825
• LogD (pH = 7.4): 3.3232815
• Log P: 3.343698

Provided by Chembridge

• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 4.46
• LOG S: -5.51