2-(4,5-dihydro-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 167846
• 分子式: C8H9N3
• 平均质量: 147.17716
• 单一同位素质量: 147.0796473
• SMILES: c1(ccccn1)C1=NNCC1
• Canonical SMILES: c1ccc(nc1)C1=NNCC1
• InChI: InChI=1S/C8H9N3/c1-2-5-9-7(3-1)8-4-6-10-11-8/h1-3,5,10H,4,6H2
• InChIKey: LOAAGDVVIHEJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dihydro-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 2-(4,5-dihydro-1H-pyrazol-3-yl)pyridine
• 别名: 2-(4,5-Dihydro-1H-pyrazol-3-yl)pyridine

登记号

• CAS号: 87748-30-9
• PubChem SID: 162261979
• PubChem CID: 71316258

理论计算性质

• Acid pKa: 19.908903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57698965
• LogD (pH = 7.4): 0.5772713
• Log P: 0.57727486
• 摩尔折射率: 52.9409 cm^3
• 极化性: 16.369682 Å^3
• 极化表面积: 37.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D453395

2-(4,5-Dihydro-1H-pyrazol-3-yl)pyridine is used as an intermediate in the preparation of cyclopropylpyridine analogues.

参考文献

• Al-Khaffaf, S.I. et al.: J. Prakt. Chem., 325, 517 (1983)