3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 673510
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C20H31N5O/c1-5-15-12-21-22-19(15)16-8-7-9-24(13-16)20(26)18-11-17(10-14(3)4)23-25(18)6-2/h11-12,14,16H,5-10,13H2,1-4H3,(H,21,22)
• InChIKey: MHOHTUMSFFAEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.956153
• LogD (pH = 7.4): 2.9563658
• Log P: 2.9563684
• 摩尔折射率: 116.7982 cm^3
• 极化性: 39.351646 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.72
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6