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

• ChemBase编号: 367120
• 分子式: C17H19F3N6
• 平均质量: 364.3681696
• 单一同位素质量: 364.1623293
• SMILES: n1c(nn(c1CCc1c(n(nc1C)C)C)CC(F)(F)F)c1ccncc1
• Canonical SMILES: Cc1nn(c(c1CCc1nc(nn1CC(F)(F)F)c1ccncc1)C)C
• InChI: InChI=1S/C17H19F3N6/c1-11-14(12(2)25(3)23-11)4-5-15-22-16(13-6-8-21-9-7-13)24-26(15)10-17(18,19)20/h6-9H,4-5,10H2,1-3H3
• InChIKey: SJXKQPLTBPJEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2,2-trifluoroethyl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-(2,2,2-trifluoroethyl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]pyridine
• 别名: 4-{1-(2,2,2-trifluoroethyl)-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-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): 2.8722627
• LogD (pH = 7.4): 2.8762276
• Log P: 2.8762784
• 摩尔折射率: 125.248 cm^3
• 极化性: 33.714596 Å^3
• 极化表面积: 61.42 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: 2.94
• LOG S: -4.37
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6