3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 619192
• 分子式: C13H18F3N5O
• 平均质量: 317.3101296
• 单一同位素质量: 317.14634488
• SMILES: n1(nc(nc1CCc1cn(nc1)C)CCOC)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)CCc1cnn(c1)C)CC(F)(F)F
• InChI: InChI=1S/C13H18F3N5O/c1-20-8-10(7-17-20)3-4-12-18-11(5-6-22-2)19-21(12)9-13(14,15)16/h7-8H,3-6,9H2,1-2H3
• InChIKey: MSWXGKJOYVVICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8701396
• LogD (pH = 7.4): 1.8706571
• Log P: 1.8706636
• 摩尔折射率: 98.0298 cm^3
• 极化性: 27.154945 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8