methyl 2-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 825630
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C24H26N4O4/c1-27-15-18(16-28-13-12-25-24(30)21(28)14-22(29)31-2)23(26-27)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-11,15,21H,12-14,16H2,1-2H3,(H,25,30)
• InChIKey: GEHSCXFFVBGPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.892734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.098196
• LogD (pH = 7.4): 2.6571214
• Log P: 2.6719036
• 摩尔折射率: 130.642 cm^3
• 极化性: 47.66847 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.18
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7