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

• ChemBase编号: 820317
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(c(nc(n1)CCc1ccccc1)c1cnc(nc1)CC)c1ncccc1C
• Canonical SMILES: CCc1ncc(cn1)c1nc(nn1c1ncccc1C)CCc1ccccc1
• InChI: InChI=1S/C22H22N6/c1-3-19-24-14-18(15-25-19)22-26-20(12-11-17-9-5-4-6-10-17)27-28(22)21-16(2)8-7-13-23-21/h4-10,13-15H,3,11-12H2,1-2H3
• InChIKey: MXKQYNGHYYFNEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2420983
• LogD (pH = 7.4): 5.2422833
• Log P: 5.2422857
• 摩尔折射率: 121.7561 cm^3
• 极化性: 41.94768 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.31
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6