5-methyl-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 742508
• 分子式: C10H10N8O
• 平均质量: 258.2394
• 单一同位素质量: 258.09775698
• SMILES: c1(nc([nH]n1)CNc1oc(nn1)C)c1nccnc1
• Canonical SMILES: Cc1nnc(o1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C10H10N8O/c1-6-15-18-10(19-6)13-5-8-14-9(17-16-8)7-4-11-2-3-12-7/h2-4H,5H2,1H3,(H,13,18)(H,14,16,17)
• InChIKey: XVVOPWQNNGIGNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.193836
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8252447
• LogD (pH = 7.4): -0.8872048
• Log P: -0.82439077
• 摩尔折射率: 78.6178 cm^3
• 极化性: 24.306896 Å^3
• 极化表面积: 118.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.44
• LOG S: -0.76
• 极化表面积: 118.3 Å^2
• 可自由旋转的化学键: 4