1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 694876
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: n1(ncc(c1)CN1CCN(Cc2c(C)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H25FN4/c1-18-5-2-3-6-20(18)17-26-11-9-25(10-12-26)15-19-14-24-27(16-19)22-8-4-7-21(23)13-22/h2-8,13-14,16H,9-12,15,17H2,1H3
• InChIKey: CHUJFOGQLDAEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5278091
• LogD (pH = 7.4): 3.3007538
• Log P: 4.228177
• 摩尔折射率: 108.8827 cm^3
• 极化性: 41.79942 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.86
• LOG S: -3.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5