4-[5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 531700
• 分子式: C11H11F3N4O
• 平均质量: 272.2264496
• 单一同位素质量: 272.08849565
• SMILES: n1c(nn(c1COC)CC(F)(F)F)c1ccncc1
• Canonical SMILES: COCc1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C11H11F3N4O/c1-19-6-9-16-10(8-2-4-15-5-3-8)17-18(9)7-11(12,13)14/h2-5H,6-7H2,1H3
• InChIKey: FBQONQPDJGGVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7192535
• LogD (pH = 7.4): 1.7203583
• Log P: 1.7203724
• 摩尔折射率: 83.7339 cm^3
• 极化性: 23.00275 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.65
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5