4-{3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazin-2-one

• ChemBase编号: 518981
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCCN1CC(=O)NCC1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(CCCN2CCNC(=O)C2)cnc1c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-2-26-15-22-13-18(26)21-20(17-7-4-3-5-8-17)24-16-27(21)11-6-10-25-12-9-23-19(28)14-25/h3-5,7-8,13,15-16H,2,6,9-12,14H2,1H3,(H,23,28)
• InChIKey: MDGCQYPHXVLXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.296445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0907203
• LogD (pH = 7.4): 0.6960638
• Log P: 0.8625652
• 摩尔折射率: 109.884 cm^3
• 极化性: 44.3003 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7