2-[3-(2-methoxyethyl)-5-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 441454
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: n1(c(nc(n1)CCOC)Cc1c(C(F)(F)F)cccc1)c1ncccc1
• Canonical SMILES: COCCc1nn(c(n1)Cc1ccccc1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H17F3N4O/c1-26-11-9-15-23-17(25(24-15)16-8-4-5-10-22-16)12-13-6-2-3-7-14(13)18(19,20)21/h2-8,10H,9,11-12H2,1H3
• InChIKey: VIZVXEPZRASFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-5-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-(2-methoxyethyl)-5-{[2-(trifluoromethyl)phenyl]methyl}-1,2,4-triazol-1-yl]pyridine
• 别名: 2-{3-(2-methoxyethyl)-5-[2-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.082895
• LogD (pH = 7.4): 4.0829935
• Log P: 4.082995
• 摩尔折射率: 92.6639 cm^3
• 极化性: 33.524586 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.15
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7