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

• ChemBase编号: 585643
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(CN(C)C)cccc1)c1nc[nH]c1
• Canonical SMILES: CN(Cc1ccccc1Cn1cnc(c1c1nc[nH]c1)c1ccccc1)C
• InChI: InChI=1S/C22H23N5/c1-26(2)13-18-10-6-7-11-19(18)14-27-16-25-21(17-8-4-3-5-9-17)22(27)20-12-23-15-24-20/h3-12,15-16H,13-14H2,1-2H3,(H,23,24)
• InChIKey: RUNVFFQVATZNMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14208364
• LogD (pH = 7.4): 2.0735352
• Log P: 3.6120043
• 摩尔折射率: 109.4255 cm^3
• 极化性: 44.41444 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.63
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6