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

• ChemBase编号: 549847
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(nc[nH]2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25N5/c1-14-4-3-5-17(10-14)18-11-23-24-20(18)16-6-8-25(9-7-16)12-19-15(2)21-13-22-19/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: QJKBFDPQUXMWSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45822084
• LogD (pH = 7.4): 1.422188
• Log P: 2.4256113
• 摩尔折射率: 102.6294 cm^3
• 极化性: 39.82943 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.72
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4