5-{3-[(2-methoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-N-methylpyrimidin-2-amine

• ChemBase编号: 635161
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)c1cnc(nc1)NC)CC(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1CC(F)(F)F)Cc1ccccc1OC
• InChI: InChI=1S/C17H17F3N6O/c1-21-16-22-8-12(9-23-16)15-24-14(25-26(15)10-17(18,19)20)7-11-5-3-4-6-13(11)27-2/h3-6,8-9H,7,10H2,1-2H3,(H,21,22,23)
• InChIKey: XFHIYFCWGZSNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-methoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-N-methylpyrimidin-2-amine
• 别名: 5-[3-(2-methoxybenzyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.090754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0035434
• LogD (pH = 7.4): 3.0037835
• Log P: 3.0037866
• 摩尔折射率: 117.3008 cm^3
• 极化性: 34.490875 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7