3-{1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 543088
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C20H20N4O/c1-2-14-5-7-15(8-6-14)18-10-19(23-22-18)20(25)24-12-17(13-24)16-4-3-9-21-11-16/h3-11,17H,2,12-13H2,1H3,(H,22,23)
• InChIKey: CWIVPQNJMYSAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• 别名: 3-(1-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 9.407094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.685684
• LogD (pH = 7.4): 2.7650273
• Log P: 2.770379
• 摩尔折射率: 98.152 cm^3
• 极化性: 38.033653 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4