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

• ChemBase编号: 505391
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(N(C)C)C)cc1)Cc1ncc[nH]1
• Canonical SMILES: CN(C(c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C23H25N5/c1-17(27(2)3)18-9-11-20(12-10-18)23-22(19-7-5-4-6-8-19)26-16-28(23)15-21-24-13-14-25-21/h4-14,16-17H,15H2,1-3H3,(H,24,25)
• InChIKey: IUJXTCJEMVXBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethyl)dimethylamine
• IUPAC传统名: (1-{4-[3-(1H-imidazol-2-ylmethyl)-5-phenylimidazol-4-yl]phenyl}ethyl)dimethylamine
• 别名: (1-{4-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethyl)dimethylamine

理论计算性质

Provided by Chembridge

• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.74

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.22616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61952513
• LogD (pH = 7.4): 1.9148844
• Log P: 3.7158954
• 摩尔折射率: 113.5433 cm^3
• 极化性: 46.248768 Å^3
• 极化表面积: 49.74 Å^2