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

• ChemBase编号: 834663
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: C(c1cc(CNC(=O)CCc2n(ncc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O/c1-21-13(7-8-20-21)5-6-14(22)19-10-11-3-2-4-12(9-11)15(16,17)18/h2-4,7-9H,5-6,10H2,1H3,(H,19,22)
• InChIKey: OSZGHPXKLUJATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2664523
• LogD (pH = 7.4): 2.2665699
• Log P: 2.2665715
• 摩尔折射率: 88.2067 cm^3
• 极化性: 28.170712 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: 1.39
• LOG S: -2.66
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6