3-(1H-imidazol-4-ylmethyl)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 369705
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-12-16(24-17(23-12)13-5-3-2-4-6-13)19(27)25-8-7-21-18(26)15(25)9-14-10-20-11-22-14/h2-6,10-11,15H,7-9H2,1H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: CJGYZFKPVGHADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.543139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16581257
• LogD (pH = 7.4): 0.5719807
• Log P: 0.62258595
• 摩尔折射率: 110.0883 cm^3
• 极化性: 38.121716 Å^3
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.47
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 4