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

• ChemBase编号: 502378
• 分子式: C22H27FN4S
• 平均质量: 398.5399832
• 单一同位素质量: 398.1940461
• SMILES: n1(nc(c(c1)CN1CCN(CC1)CC)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H27FN4S/c1-4-25-9-11-26(12-10-25)14-18-15-27(21-8-6-5-7-20(21)23)24-22(18)19-13-16(2)28-17(19)3/h5-8,13,15H,4,9-12,14H2,1-3H3
• InChIKey: RQGNFUIPMHXIAY-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-ethylpiperazine
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-ethylpiperazine
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.587892
• LogD (pH = 7.4): 4.341858
• Log P: 5.4523296
• 摩尔折射率: 115.9601 cm^3
• 极化性: 45.41605 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.74
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5