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

• ChemBase编号: 648464
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C19H24N4O3/c1-4-23-14(2)12-17(20-23)19(25)22-10-8-21(9-11-22)18(24)15-6-5-7-16(13-15)26-3/h5-7,12-13H,4,8-11H2,1-3H3
• InChIKey: XIUZFXWCOVIEIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4118313
• LogD (pH = 7.4): 1.411835
• Log P: 1.411835
• 摩尔折射率: 110.8145 cm^3
• 极化性: 36.958652 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: -0.25
• LOG S: -2.9
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4