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

• ChemBase编号: 709434
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H24FN5/c1-25-15-18(21(24-25)19-6-2-3-7-20(19)22)16-27-11-9-26(10-12-27)14-17-5-4-8-23-13-17/h2-8,13,15H,9-12,14,16H2,1H3
• InChIKey: QTIHSWASKCPAPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6357008
• LogD (pH = 7.4): 2.358159
• Log P: 2.8722005
• 摩尔折射率: 116.9905 cm^3
• 极化性: 41.575916 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.17
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5