2-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 656444
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: C(=O)(N(Cc1cn(nc1)C)CC(C)C)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CC(CN(C(=O)C(c1ccc(cc1)C(F)(F)F)O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H22F3N3O2/c1-12(2)9-24(11-13-8-22-23(3)10-13)17(26)16(25)14-4-6-15(7-5-14)18(19,20)21/h4-8,10,12,16,25H,9,11H2,1-3H3
• InChIKey: MCYZBJMPUKXCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-hydroxy-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: 2-hydroxy-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.41645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8106496
• LogD (pH = 7.4): 2.8107247
• Log P: 2.81073
• 摩尔折射率: 103.5533 cm^3
• 极化性: 34.306065 Å^3
• 极化表面积: 58.36 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: 2.97
• LOG S: -4.43
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6