3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid hydrate hydrochloride

• ChemBase编号: 310324
• 分子式: C9H10ClN3O3
• 平均质量: 243.647
• 单一同位素质量: 243.04106888
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)O.Cl.O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccncc1.O.Cl
• InChI: InChI=1S/C9H7N3O2.ClH.H2O/c13-9(14)8-5-7(11-12-8)6-1-3-10-4-2-6;;/h1-5H,(H,11,12)(H,13,14);1H;1H2
• InChIKey: USBBMIGSOSTHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid hydrate hydrochloride
• IUPAC传统名: 5-(pyridin-4-yl)-2H-pyrazole-3-carboxylic acid hydrate hydrochloride
• 别名: 3-(4-pyridinyl)-1H-pyrazole-5-carboxylic acid hydrochloride hydrate

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2784433
• LogD (pH = 7.4): -2.6876862
• Log P: -0.12628432
• 摩尔折射率: 49.4864 cm^3
• 极化性: 19.527422 Å^3
• 极化表面积: 78.87 Å^2