1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 554562
• 分子式: C25H26FN5S
• 平均质量: 447.5708432
• 单一同位素质量: 447.18929508
• SMILES: n1(nc(c(c1)CN1CCN(c2ccncc2)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: Cc1cc(c(s1)C)c1nn(cc1CN1CCN(CC1)c1ccncc1)c1ccccc1F
• InChI: InChI=1S/C25H26FN5S/c1-18-15-22(19(2)32-18)25-20(17-31(28-25)24-6-4-3-5-23(24)26)16-29-11-13-30(14-12-29)21-7-9-27-10-8-21/h3-10,15,17H,11-14,16H2,1-2H3
• InChIKey: CCQZQMGCZLOFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-pyridinyl)piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.26
• 极化表面积: 37.19 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8946683
• LogD (pH = 7.4): 4.6326957
• Log P: 5.7689695
• 摩尔折射率: 129.5531 cm^3
• 极化性: 50.031574 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5