2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 603284
• 分子式: C25H30FN5O2
• 平均质量: 451.5364032
• 单一同位素质量: 451.23835345
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(CC1)CC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C25H30FN5O2/c1-28(2)24(32)18-30-13-11-29(12-14-30)16-19-17-31(20-7-5-4-6-8-20)27-25(19)22-10-9-21(33-3)15-23(22)26/h4-10,15,17H,11-14,16,18H2,1-3H3
• InChIKey: OQSSPLFPGXPIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2170566
• LogD (pH = 7.4): 2.7443602
• Log P: 2.9840798
• 摩尔折射率: 128.1565 cm^3
• 极化性: 50.632454 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -2.54
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6