4-{5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 848561
• 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)Oc2cc(ccc2)CC)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-2-14-4-3-5-16(10-14)26-17-12-24(13-17)20(25)19-11-18(22-23-19)15-6-8-21-9-7-15/h3-11,17H,2,12-13H2,1H3,(H,22,23)
• InChIKey: VBKGRLIBLJVKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 4-(5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.305278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7921402
• LogD (pH = 7.4): 2.795759
• Log P: 2.8011084
• 摩尔折射率: 98.9976 cm^3
• 极化性: 38.70236 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: 1.13
• LOG S: -2.71
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5