3-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide

• ChemBase编号: 378086
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1(nccc1CCC(=O)NCc1c(OC(F)(F)F)cccc1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-21-12(8-9-20-21)6-7-14(22)19-10-11-4-2-3-5-13(11)23-15(16,17)18/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)
• InChIKey: VAAMXQWEFLRKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[2-(trifluoromethoxy)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.602432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8197155
• LogD (pH = 7.4): 2.8198328
• Log P: 2.8198347
• 摩尔折射率: 85.3033 cm^3
• 极化性: 28.93748 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.09
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7