1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid

• ChemBase编号: 603444
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: C1(CN(C(=O)CCCc2c[nH]nc2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H20N4O3/c1-16-5-6-17(9-11(16)13(19)20)12(18)4-2-3-10-7-14-15-8-10/h7-8,11H,2-6,9H2,1H3,(H,14,15)(H,19,20)
• InChIKey: IFVZYJSFGFZQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.975387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7004395
• LogD (pH = 7.4): -2.8647356
• Log P: -2.6992955
• 摩尔折射率: 73.7506 cm^3
• 极化性: 28.135096 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -4.67
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5