4-(4-ethyl-1H-pyrazol-5-yl)-1-(4-phenyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 555894
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-14-12-23-24-17(14)16-8-10-25(11-9-16)20(26)19-18(21-13-22-19)15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PZXDMDJEZKTCTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.4578564
• LogD (pH = 7.4): 2.4802322
• Log P: 2.4812558
• 摩尔折射率: 102.596 cm^3
• 极化性: 39.423813 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.133627
• 质子受体: 3
• 质子供体: 2