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

• ChemBase编号: 736495
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(nc(nc1CCc1nccnc1)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1CCc1cnccn1)C
• InChI: InChI=1S/C17H19N5/c1-13-3-5-15(6-4-13)12-22-17(20-14(2)21-22)8-7-16-11-18-9-10-19-16/h3-6,9-11H,7-8,12H2,1-2H3
• InChIKey: PMGSLNPLRPQPFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.306685
• LogD (pH = 7.4): 2.3072736
• Log P: 2.3072813
• 摩尔折射率: 97.4397 cm^3
• 极化性: 32.460686 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.68
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5