2-methyl-5-{3-methyl-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrazine

• ChemBase编号: 843724
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(n(nc(n1)C)Cc1ccc(cc1)C)c1ncc(nc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1c1ncc(nc1)C)C
• InChI: InChI=1S/C16H17N5/c1-11-4-6-14(7-5-11)10-21-16(19-13(3)20-21)15-9-17-12(2)8-18-15/h4-9H,10H2,1-3H3
• InChIKey: GDQBRZCWCVGACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-methyl-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrazine
• IUPAC传统名: 2-methyl-5-{5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl}pyrazine
• 别名: 2-methyl-5-[3-methyl-1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5824487
• LogD (pH = 7.4): 2.5824535
• Log P: 2.5824535
• 摩尔折射率: 103.421 cm^3
• 极化性: 31.392817 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.68
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3