3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[(trimethylpyrazin-2-yl)methyl]aniline

• ChemBase编号: 784585
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nnc([nH]1)C)c1cc(NCc2nc(c(nc2C)C)C)ccc1
• Canonical SMILES: Cc1nnc([nH]1)c1cccc(c1)NCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C17H20N6/c1-10-11(2)20-16(12(3)19-10)9-18-15-7-5-6-14(8-15)17-21-13(4)22-23-17/h5-8,18H,9H2,1-4H3,(H,21,22,23)
• InChIKey: ZCXJVPCWLMEDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[(trimethylpyrazin-2-yl)methyl]aniline
• IUPAC传统名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[(trimethylpyrazin-2-yl)methyl]aniline
• 别名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27755186
• LogD (pH = 7.4): 0.27934477
• Log P: 0.2796479
• 摩尔折射率: 102.5162 cm^3
• 极化性: 34.368446 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.541702

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.73
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4