1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 394325
• 分子式: C20H21F2N5
• 平均质量: 369.4110464
• 单一同位素质量: 369.17650214
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C20H21F2N5/c1-14-3-2-4-19(24-14)27-9-7-26(8-10-27)13-15-12-23-25-20(15)17-6-5-16(21)11-18(17)22/h2-6,11-12H,7-10,13H2,1H3,(H,23,25)
• InChIKey: WIRREXYLAWAZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.180381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3101695
• LogD (pH = 7.4): 3.5610533
• Log P: 3.7837012
• 摩尔折射率: 102.7818 cm^3
• 极化性: 38.99711 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.11
• LOG S: -4.87
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4