2-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine

• ChemBase编号: 755190
• 分子式: C11H11N7
• 平均质量: 241.25194
• 单一同位素质量: 241.10759339
• SMILES: c1(nnn(c1)Cc1ncc(nc1)C)c1ncc[nH]1
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C11H11N7/c1-8-4-15-9(5-14-8)6-18-7-10(16-17-18)11-12-2-3-13-11/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: PVIMGTNXVWHVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine
• IUPAC传统名: 2-{[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine
• 别名: 2-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-methylpyrazine

理论计算性质

JChem

• Acid pKa: 10.963355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2762162
• LogD (pH = 7.4): -0.18705644
• Log P: -0.1856491
• 摩尔折射率: 85.3709 cm^3
• 极化性: 24.700436 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.43
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3