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

• ChemBase编号: 825310
• 分子式: C22H19F3N6O
• 平均质量: 440.4210696
• 单一同位素质量: 440.15724392
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H19F3N6O/c1-15(17-11-26-31(13-17)19-8-3-2-4-9-19)27-21(32)20-14-30(29-28-20)12-16-6-5-7-18(10-16)22(23,24)25/h2-11,13-15H,12H2,1H3,(H,27,32)
• InChIKey: LLMWUHXVLZYVBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3095546
• LogD (pH = 7.4): 4.3095655
• Log P: 4.309585
• 摩尔折射率: 124.9009 cm^3
• 极化性: 41.8438 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 3.7
• LOG S: -7.82
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6