1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 422942
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H23N5O2/c1-3-7-22-13(2)14(12-19-22)16(23)20-8-10-21(11-9-20)17(24)15-5-4-6-18-15/h4-6,12,18H,3,7-11H2,1-2H3
• InChIKey: KUOHUXFZGUCDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7060196
• LogD (pH = 7.4): 0.70606285
• Log P: 0.70606357
• 摩尔折射率: 103.8836 cm^3
• 极化性: 33.99751 Å^3
• 极化表面积: 74.23 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: 3
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.62
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4