N-ethyl-1-[(2-fluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 693031
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C17H19FN6O/c1-3-23(10-13-8-19-22(2)9-13)17(25)16-12-24(21-20-16)11-14-6-4-5-7-15(14)18/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: ROGIAHOUEWKFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(2-fluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-1-(2-fluorobenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 2.0803084
• LogD (pH = 7.4): 2.080388
• Log P: 2.080389
• 摩尔折射率: 114.9118 cm^3
• 极化性: 33.868217 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.69
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5