3,3,3-trifluoro-2-hydroxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]propanamide

• ChemBase编号: 319035
• 分子式: C11H16F3N3O2
• 平均质量: 279.2588496
• 单一同位素质量: 279.11946143
• SMILES: C(C(=O)N(CCCc1cn(nc1)C)C)(C(F)(F)F)O
• Canonical SMILES: O=C(C(C(F)(F)F)O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C11H16F3N3O2/c1-16(10(19)9(18)11(12,13)14)5-3-4-8-6-15-17(2)7-8/h6-7,9,18H,3-5H2,1-2H3
• InChIKey: TWSXKVIHWSSPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-hydroxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]propanamide
• IUPAC传统名: 3,3,3-trifluoro-2-hydroxy-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
• 别名: 3,3,3-trifluoro-2-hydroxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.41964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64713657
• LogD (pH = 7.4): 0.36109215
• Log P: 0.6524313
• 摩尔折射率: 74.0289 cm^3
• 极化性: 23.136456 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.63
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5