4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase编号: 714637
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c1(n[nH]c(c1)C1CCN(Cc2nc[nH]c2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H20ClN5/c19-16-4-2-1-3-15(16)18-9-17(22-23-18)13-5-7-24(8-6-13)11-14-10-20-12-21-14/h1-4,9-10,12-13H,5-8,11H2,(H,20,21)(H,22,23)
• InChIKey: GVYMUYFXLDKZFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85189855
• LogD (pH = 7.4): 2.420629
• Log P: 2.9321854
• 摩尔折射率: 97.0298 cm^3
• 极化性: 38.138046 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: 1.94
• LOG S: -2.34
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4