2-{4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyridine

• ChemBase编号: 768836
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-3-15-11-22-24-19(15)16-7-6-10-25(13-16)20(27)17-12-23-26(14(17)2)18-8-4-5-9-21-18/h4-5,8-9,11-12,16H,3,6-7,10,13H2,1-2H3,(H,22,24)
• InChIKey: JHJIMQODXQRWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyridine
• IUPAC传统名: 2-{4-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl}pyridine
• 别名: 2-(4-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5-methyl-1H-pyrazol-1-yl)pyridine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3501844
• LogD (pH = 7.4): 2.3503683
• Log P: 2.3503706
• 摩尔折射率: 106.5687 cm^3
• 极化性: 38.932007 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4