N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 657054
• 分子式: C15H15F4N3O
• 平均质量: 329.2927128
• 单一同位素质量: 329.115125
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C15H15F4N3O/c1-9(2)22-8-11(7-21-22)14(23)20-6-10-4-3-5-12(13(10)16)15(17,18)19/h3-5,7-9H,6H2,1-2H3,(H,20,23)
• InChIKey: QPDVRVCUGXHFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.271689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9938166
• LogD (pH = 7.4): 2.993828
• Log P: 2.9938288
• 摩尔折射率: 88.9066 cm^3
• 极化性: 27.807379 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.03
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5