N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 544600
• 分子式: C18H19F3N6O
• 平均质量: 392.3782696
• 单一同位素质量: 392.15724392
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H19F3N6O/c1-3-26(10-13-8-22-25(2)9-13)17(28)16-12-27(24-23-16)11-14-6-4-5-7-15(14)18(19,20)21/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: PEDIHNKDFALXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.815455
• LogD (pH = 7.4): 2.8155346
• Log P: 2.8155355
• 摩尔折射率: 120.6691 cm^3
• 极化性: 35.32415 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.56
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5