2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 491428
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(nc(c(c1)CN1CCN(CC(=O)N(C)C)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCN(CC1)CC(=O)N(C)C)C
• InChI: InChI=1S/C26H33N5O/c1-20-10-11-21(2)24(16-20)31-18-23(26(27-31)22-8-6-5-7-9-22)17-29-12-14-30(15-13-29)19-25(32)28(3)4/h5-11,16,18H,12-15,17,19H2,1-4H3
• InChIKey: WCKHLJRVYHLKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9024854
• LogD (pH = 7.4): 3.589633
• Log P: 4.025892
• 摩尔折射率: 131.5593 cm^3
• 极化性: 52.067043 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -3.19
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6