1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 427038
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H34N4O/c1-16-19(20(27)26(25(16)7)17-11-9-8-10-12-17)15-24(6)18-13-21(2,3)23-22(4,5)14-18/h8-12,18,23H,13-15H2,1-7H3
• InChIKey: WCSDAYIADZGPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4664545
• LogD (pH = 7.4): -1.4273653
• Log P: 2.0805593
• 摩尔折射率: 112.5458 cm^3
• 极化性: 43.493835 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 4