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

• ChemBase编号: 776734
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: n1(nc(nc1CCc1nc2c([nH]1)cccc2)COCC)CC(F)(F)F
• Canonical SMILES: CCOCc1nn(c(n1)CCc1nc2c([nH]1)cccc2)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-2-25-9-14-22-15(24(23-14)10-16(17,18)19)8-7-13-20-11-5-3-4-6-12(11)21-13/h3-6H,2,7-10H2,1H3,(H,20,21)
• InChIKey: XWGWIERIRXTQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(ethoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[5-(ethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 2-{2-[3-(ethoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.491465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2977002
• LogD (pH = 7.4): 2.9291632
• Log P: 2.9503517
• 摩尔折射率: 97.5115 cm^3
• 极化性: 32.75541 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8