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

• ChemBase编号: 624629
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(N2CCCCC2)C1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C13H20N4O2/c18-13(19)12-10(6-14-15-12)7-16-8-11(9-16)17-4-2-1-3-5-17/h6,11H,1-5,7-9H2,(H,14,15)(H,18,19)
• InChIKey: ZDDGZCUZCBJNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.079936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7121112
• LogD (pH = 7.4): -1.73871
• Log P: -1.7119648
• 摩尔折射率: 73.0346 cm^3
• 极化性: 27.664474 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: -0.57
• LOG S: -0.64
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4