4-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 520956
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c[nH]nc1C(=O)O)C
• InChI: InChI=1S/C12H20N4O2/c1-15(2)10-4-3-5-16(8-10)7-9-6-13-14-11(9)12(17)18/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)(H,17,18)
• InChIKey: FKYUUPRUXXSROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7598348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.112231
• LogD (pH = 7.4): -1.9895031
• Log P: -1.9903055
• 摩尔折射率: 70.4026 cm^3
• 极化性: 26.548817 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -0.7
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4