3-(4-ethyl-1H-pyrazol-5-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 791817
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1([nH]c(nc1C)CC)CN1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)c1[nH]ncc1CC)C
• InChI: InChI=1S/C17H27N5/c1-4-13-9-18-21-17(13)14-7-6-8-22(10-14)11-15-12(3)19-16(5-2)20-15/h9,14H,4-8,10-11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: LVWRASHVIQEDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.418387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.258517
• LogD (pH = 7.4): 0.93564034
• Log P: 2.0881119
• 摩尔折射率: 91.063 cm^3
• 极化性: 34.284786 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -1.89
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5