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

• ChemBase编号: 360755
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(nnn(c1)CCc1ncnn1C)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nnn(c1)CCc1ncnn1C
• InChI: InChI=1S/C18H18N8/c1-13-4-3-5-14(8-13)18-19-9-15(10-20-18)16-11-26(24-23-16)7-6-17-21-12-22-25(17)2/h3-5,8-12H,6-7H2,1-2H3
• InChIKey: HQDCIFVIJHNDDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4804022
• LogD (pH = 7.4): 2.48101
• Log P: 2.4810178
• 摩尔折射率: 131.9157 cm^3
• 极化性: 38.277565 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.93
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5