1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 741966
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C19H24N4O3/c1-4-23-16(13-14(2)20-23)19(25)22-11-9-21(10-12-22)18(24)15-7-5-6-8-17(15)26-3/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: XBJLJJVDBQSXTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87768245
• LogD (pH = 7.4): 0.87779325
• Log P: 0.8777946
• 摩尔折射率: 110.5058 cm^3
• 极化性: 36.956936 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4