N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxopiperazine-2-carboxamide

• ChemBase编号: 490401
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: c1(c(nc([nH]1)CNC(=O)C1NC(=O)CNC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C1CNCC(N1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H19FN6O2/c21-13-5-3-4-12(8-13)18-19(14-6-1-2-7-23-14)27-16(26-18)10-24-20(29)15-9-22-11-17(28)25-15/h1-8,15,22H,9-11H2,(H,24,29)(H,25,28)(H,26,27)
• InChIKey: LYCMXTIKTMQTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxopiperazine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.537376
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6973134
• LogD (pH = 7.4): 0.19033566
• Log P: 0.22733794
• 摩尔折射率: 102.4365 cm^3
• 极化性: 42.05528 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.18
• LOG S: -3.08
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5