1-methyl-5-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 506484
• 分子式: C17H14F3N5O
• 平均质量: 361.3211696
• 单一同位素质量: 361.11504475
• SMILES: c1(n(nc(n1)COc1ccccc1)CC(F)(F)F)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1CC(F)(F)F)COc1ccccc1)C
• InChI: InChI=1S/C17H14F3N5O/c1-24-9-12(8-21)7-14(24)16-22-15(23-25(16)11-17(18,19)20)10-26-13-5-3-2-4-6-13/h2-7,9H,10-11H2,1H3
• InChIKey: WZAPYQXNAJZFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile
• 别名: 1-methyl-5-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6605742
• LogD (pH = 7.4): 3.6605778
• Log P: 3.6605778
• 摩尔折射率: 110.5283 cm^3
• 极化性: 32.812786 Å^3
• 极化表面积: 68.66 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: 2.99
• LOG S: -4.65
• 极化表面积: 68.66 Å^2
• 可自由旋转的化学键: 6