1-(2-methoxyacetyl)-N,4-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 530715
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N(Cc1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C20H27N5O3/c1-22-9-10-24(19(26)15-28-3)18(14-22)20(27)23(2)12-16-11-21-25(13-16)17-7-5-4-6-8-17/h4-8,11,13,18H,9-10,12,14-15H2,1-3H3
• InChIKey: RELZEOSYBJYRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N,4-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-2-carboxamide
• 别名: 1-(methoxyacetyl)-N,4-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.728575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1670427
• LogD (pH = 7.4): 0.11534028
• Log P: 0.23070258
• 摩尔折射率: 107.1826 cm^3
• 极化性: 41.57084 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.53
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6