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

• ChemBase编号: 736328
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H24N4O3/c1-3-6-14-13-16(21-20-14)19(25)23-11-9-22(10-12-23)18(24)15-7-4-5-8-17(15)26-2/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,20,21)
• InChIKey: QFXVZPBJQCDDAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5422705
• LogD (pH = 7.4): 1.5405967
• Log P: 1.5424151
• 摩尔折射率: 99.7691 cm^3
• 极化性: 37.03516 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5