1-(1H-imidazol-4-ylmethyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 672558
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc[nH]c2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5/c1-14-4-2-3-5-17(14)18-11-22-23-19(18)15-6-8-24(9-7-15)12-16-10-20-13-21-16/h2-5,10-11,13,15H,6-9,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: VEDTUVOKZJWJKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31385133
• LogD (pH = 7.4): 1.8988495
• Log P: 2.4557118
• 摩尔折射率: 97.6382 cm^3
• 极化性: 38.06177 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: 1.98
• LOG S: -2.23
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4