5-hydroxy-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 363404
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: n1(c2c(CNC(=O)c3ncc(nc3)O)cccc2)cncc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C15H13N5O2/c21-14-9-17-12(8-18-14)15(22)19-7-11-3-1-2-4-13(11)20-6-5-16-10-20/h1-6,8-10H,7H2,(H,18,21)(H,19,22)
• InChIKey: ZOJWNCUSVCLBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[2-(imidazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[2-(1H-imidazol-1-yl)benzyl]pyrazine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.708886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30175528
• LogD (pH = 7.4): 0.742127
• Log P: 0.77659744
• 摩尔折射率: 90.2027 cm^3
• 极化性: 30.516354 Å^3
• 极化表面积: 92.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.13
• 极化表面积: 92.93 Å^2