2-{5-[2-(pyridin-3-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 382551
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: n1c(nn(c1CCc1cnccc1)CC(F)(F)F)c1ncccc1
• Canonical SMILES: FC(Cn1nc(nc1CCc1cccnc1)c1ccccn1)(F)F
• InChI: InChI=1S/C16H14F3N5/c17-16(18,19)11-24-14(7-6-12-4-3-8-20-10-12)22-15(23-24)13-5-1-2-9-21-13/h1-5,8-10H,6-7,11H2
• InChIKey: NKYXNOLTCYSPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(pyridin-3-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[2-(pyridin-3-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyridine
• 别名: 2-[5-(2-pyridin-3-ylethyl)-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): 3.061339
• LogD (pH = 7.4): 3.3245351
• Log P: 3.3296447
• 摩尔折射率: 104.0745 cm^3
• 极化性: 30.699572 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.68
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6