1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 677123
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H22N4O3/c1-13-12-16(20(2)19-13)18(24)22-10-8-21(9-11-22)17(23)14-4-6-15(25-3)7-5-14/h4-7,12H,8-11H2,1-3H3
• InChIKey: GZAHOGGNCNRLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-(4-methoxybenzoyl)piperazine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5208666
• LogD (pH = 7.4): 0.5209852
• Log P: 0.5209867
• 摩尔折射率: 105.7572 cm^3
• 极化性: 35.12043 Å^3

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.3