1-methyl-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 655718
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C15H17N5O3/c1-19-6-7-20(9-13(19)15(22)23)14(21)12-8-11(17-18-12)10-2-4-16-5-3-10/h2-5,8,13H,6-7,9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: XRAKXSCMWBMZJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1175103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.839529
• LogD (pH = 7.4): -3.1031706
• Log P: -2.8452246
• 摩尔折射率: 82.982 cm^3
• 极化性: 32.41141 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: -1.52
• LOG S: -3.58
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3