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

• ChemBase编号: 429155
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)c(n[nH]c1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C17H20N4O3/c1-12-15(11-18-19-12)17(23)21-9-7-20(8-10-21)16(22)13-3-5-14(24-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,18,19)
• InChIKey: LZZWEZGHHLXXQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47710782
• LogD (pH = 7.4): 0.47728637
• Log P: 0.4773095
• 摩尔折射率: 90.6637 cm^3
• 极化性: 33.364033 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.72
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2