2-(2-phenyl-1H-imidazol-1-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 844769
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H16N6OS/c26-17(12-25-9-8-22-18(25)14-4-2-1-3-5-14)23-10-15-13-27-19(24-15)16-11-20-6-7-21-16/h1-9,11,13H,10,12H2,(H,23,26)
• InChIKey: KNSFEQMAUDWLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.093544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87556404
• LogD (pH = 7.4): 1.4192653
• Log P: 1.4379524
• 摩尔折射率: 121.5292 cm^3
• 极化性: 40.010525 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6