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

• ChemBase编号: 582208
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)CC)c1cc(ccc1)C
• Canonical SMILES: CCc1ncc(cn1)c1nc(nn1c1cccc(c1)C)C
• InChI: InChI=1S/C16H17N5/c1-4-15-17-9-13(10-18-15)16-19-12(3)20-21(16)14-7-5-6-11(2)8-14/h5-10H,4H2,1-3H3
• InChIKey: CGQKOURRCKFUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6232805
• LogD (pH = 7.4): 3.6233208
• Log P: 3.6233213
• 摩尔折射率: 94.2766 cm^3
• 极化性: 32.160114 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: 3.19
• LOG S: -3.96
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3