4-(4-acetamido-1H-pyrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 325982
• 分子式: C20H17F3N4O2
• 平均质量: 402.3697896
• 单一同位素质量: 402.13036046
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)NCc2cc(C(F)(F)F)ccc2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17F3N4O2/c1-13(28)26-17-11-25-27(12-17)18-7-5-15(6-8-18)19(29)24-10-14-3-2-4-16(9-14)20(21,22)23/h2-9,11-12H,10H2,1H3,(H,24,29)(H,26,28)
• InChIKey: PSQCIMYYDYSFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetamido-1H-pyrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(4-acetamidopyrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• 别名: 4-[4-(acetylamino)-1H-pyrazol-1-yl]-N-[3-(trifluoromethyl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.885949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9734035
• LogD (pH = 7.4): 2.9733992
• Log P: 2.9734128
• 摩尔折射率: 103.8441 cm^3
• 极化性: 37.61069 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 3.44
• LOG S: -6.83
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5