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

• ChemBase编号: 320764
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(n(cnc1c1ccccc1)CC(N(C)C)CCC)c1n(cnc1)CC
• Canonical SMILES: CCCC(N(C)C)Cn1cnc(c1c1cncn1CC)c1ccccc1
• InChI: InChI=1S/C21H29N5/c1-5-10-18(24(3)4)14-26-16-23-20(17-11-8-7-9-12-17)21(26)19-13-22-15-25(19)6-2/h7-9,11-13,15-16,18H,5-6,10,14H2,1-4H3
• InChIKey: LEBOSQATELEKPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3571166
• LogD (pH = 7.4): 1.2345219
• Log P: 3.4630797
• 摩尔折射率: 107.7279 cm^3
• 极化性: 43.91176 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 5.33
• LOG S: -5.31
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8