2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)pyrazine

• ChemBase编号: 816364
• 分子式: C8H9N5
• 平均质量: 175.19056
• 单一同位素质量: 175.08579531
• SMILES: c1(nc(n[nH]1)C)c1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)c1[nH]nc(n1)C
• InChI: InChI=1S/C8H9N5/c1-5-3-10-7(4-9-5)8-11-6(2)12-13-8/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: JEVOKJIPDFHMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)pyrazine
• IUPAC传统名: 2-methyl-5-(5-methyl-2H-1,2,4-triazol-3-yl)pyrazine
• 别名: 2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)pyrazine

理论计算性质

JChem

• Acid pKa: 8.334786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32059607
• LogD (pH = 7.4): 0.27489272
• Log P: 0.32121876
• 摩尔折射率: 58.5512 cm^3
• 极化性: 18.275928 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1