N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 838807
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1nc([nH]c1CCNc1nc(c2c(C)cccc2)cnn1)C
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C15H17N7/c1-10-5-3-4-6-12(10)13-9-17-22-15(19-13)16-8-7-14-18-11(2)20-21-14/h3-6,9H,7-8H2,1-2H3,(H,16,19,22)(H,18,20,21)
• InChIKey: HMPXDEDIGAYVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: 5-(2-methylphenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.413649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8430102
• LogD (pH = 7.4): 0.8467365
• Log P: 0.8468221
• 摩尔折射率: 88.7815 cm^3
• 极化性: 32.40866 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -4.27
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5