4-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 593560
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCNC(=O)C1(C)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-23(2)22(28)24-12-13-26(23)15-18-16-27(19-9-5-4-6-10-19)25-21(18)17-8-7-11-20(14-17)29-3/h4-11,14,16H,12-13,15H2,1-3H3,(H,24,28)
• InChIKey: PSIHBGCBJRJKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.953779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4791927
• LogD (pH = 7.4): 3.5381832
• Log P: 3.6005874
• 摩尔折射率: 114.2315 cm^3
• 极化性: 45.80753 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -3.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4