1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 665959
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: n1c(nn(c1COC(C(F)(F)F)c1ccccc1)CC)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1COC(C(F)(F)F)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C16H17F3N6O/c1-2-25-14(22-13(23-25)8-24-11-20-10-21-24)9-26-15(16(17,18)19)12-6-4-3-5-7-12/h3-7,10-11,15H,2,8-9H2,1H3
• InChIKey: FXKYRKVTCMWCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(1,2,4-triazol-1-ylmethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1,2,4-triazole
• 别名: 1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5179842
• LogD (pH = 7.4): 2.5181992
• Log P: 2.518202
• 摩尔折射率: 111.7119 cm^3
• 极化性: 32.331966 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8