1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 719810
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(C(=O)N2C(CN(c3ncccn3)CC2)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C17H22N6O3/c1-3-7-23-12(2)13(10-20-23)15(24)22-9-8-21(11-14(22)16(25)26)17-18-5-4-6-19-17/h4-6,10,14H,3,7-9,11H2,1-2H3,(H,25,26)
• InChIKey: PSLPOTDAAKEGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7546935
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3257871
• LogD (pH = 7.4): -2.4851694
• Log P: 0.26791793
• 摩尔折射率: 107.2443 cm^3
• 极化性: 35.224663 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5