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

• ChemBase编号: 775567
• 分子式: C21H22F2N4
• 平均质量: 368.4229864
• 单一同位素质量: 368.18125316
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22F2N4/c22-19-6-4-17(5-7-19)21-18(13-24-25-21)15-27-10-8-26(9-11-27)14-16-2-1-3-20(23)12-16/h1-7,12-13H,8-11,14-15H2,(H,24,25)
• InChIKey: YSGZMSFJSISPRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.742388
• LogD (pH = 7.4): 3.4920015
• Log P: 4.1088986
• 摩尔折射率: 104.1478 cm^3
• 极化性: 40.341194 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.44
• LOG S: -2.96
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5