2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 531421
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)N2CCN(C(=O)Cn3c(ncc3)c3ccccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H19N7O2/c26-15(12-25-7-6-19-17(25)14-4-2-1-3-5-14)23-8-10-24(11-9-23)18(27)16-20-13-21-22-16/h1-7,13H,8-12H2,(H,20,21,22)
• InChIKey: XHLSNFXXPIEVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.229311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07615399
• LogD (pH = 7.4): 0.432317
• Log P: 0.51058346
• 摩尔折射率: 110.2255 cm^3
• 极化性: 37.33682 Å^3
• 极化表面积: 100.01 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.45
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4