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

• ChemBase编号: 453597
• 分子式: C26H26FN5
• 平均质量: 427.5165432
• 单一同位素质量: 427.21722408
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1ccncc1)c1cccc(c1)C
• InChI: InChI=1S/C26H26FN5/c1-20-4-2-7-25(16-20)32-19-22(26(29-32)21-5-3-6-23(27)17-21)18-30-12-14-31(15-13-30)24-8-10-28-11-9-24/h2-11,16-17,19H,12-15,18H2,1H3
• InChIKey: ZGVPRJYPPCDKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1046886
• LogD (pH = 7.4): 3.9366634
• Log P: 5.2102275
• 摩尔折射率: 127.3759 cm^3
• 极化性: 49.644363 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -6.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5