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

• ChemBase编号: 787678
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-3-20-23-15(2)19(24-20)14-26-11-9-17(10-12-26)21-18(13-22-25-21)16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: GYZYKGOIKCYSTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5051082
• LogD (pH = 7.4): 1.6937749
• Log P: 2.7357905
• 摩尔折射率: 106.6558 cm^3
• 极化性: 41.675213 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: 2.3
• LOG S: -2.7
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5