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

• ChemBase编号: 408378
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1cnc(nc1)CC)CC(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)c1nc(nn1CC(F)(F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C17H23F3N6/c1-3-14-21-9-13(10-22-14)16-23-15(24-26(16)11-17(18,19)20)8-12-4-6-25(2)7-5-12/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: OGVKSEYHPVYQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyrimidine
• 别名: 2-ethyl-5-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-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): -0.17963704
• LogD (pH = 7.4): 1.5074469
• Log P: 3.0348427
• 摩尔折射率: 115.5286 cm^3
• 极化性: 34.80271 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.28
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6