N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 793715
• 分子式: C15H15F4N3O
• 平均质量: 329.2927128
• 单一同位素质量: 329.115125
• SMILES: C(c1cc(c(CNC(=O)CCc2cn(nc2)C)cc1)F)(F)(F)F
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H15F4N3O/c1-22-9-10(7-21-22)2-5-14(23)20-8-11-3-4-12(6-13(11)16)15(17,18)19/h3-4,6-7,9H,2,5,8H2,1H3,(H,20,23)
• InChIKey: JVPRCBRQAIOSFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6450765
• LogD (pH = 7.4): 2.6451776
• Log P: 2.6451797
• 摩尔折射率: 88.3916 cm^3
• 极化性: 27.994951 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.69
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6