2-{5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 701769
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H20N4O2/c1-2-14-7-3-4-9-19(14)26-15-12-24(13-15)20(25)18-11-17(22-23-18)16-8-5-6-10-21-16/h3-11,15H,2,12-13H2,1H3,(H,22,23)
• InChIKey: HUIJIHUYFAZUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 2-(5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 8.82458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1867392
• LogD (pH = 7.4): 3.1713195
• Log P: 3.1869588
• 摩尔折射率: 98.6256 cm^3
• 极化性: 38.711784 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.74
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5