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

• ChemBase编号: 556529
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(nnc([nH]1)C)C(Nc1nc(c2c(C)cccc2)cnn1)C
• Canonical SMILES: CC(c1nnc([nH]1)C)Nc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C15H17N7/c1-9-6-4-5-7-12(9)13-8-16-22-15(19-13)17-10(2)14-18-11(3)20-21-14/h4-8,10H,1-3H3,(H,17,19,22)(H,18,20,21)
• InChIKey: NSYCHBBZCADZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[1-(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-[1-(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: 10.096762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1777961
• LogD (pH = 7.4): 1.1777759
• Log P: 1.1785736
• 摩尔折射率: 88.576 cm^3
• 极化性: 32.485264 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -4.06
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4