ethyl 4-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 698788
• 分子式: C21H27N5O5
• 平均质量: 429.46958
• 单一同位素质量: 429.20121899
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H27N5O5/c1-2-30-21(29)25-11-9-24(10-12-25)20(28)16-26-15-17(14-22-26)23-19(27)8-13-31-18-6-4-3-5-7-18/h3-7,14-15H,2,8-13,16H2,1H3,(H,23,27)
• InChIKey: KPPANAPJGMAGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[4-(3-phenoxypropanamido)pyrazol-1-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-({4-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}acetyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56122106
• LogD (pH = 7.4): 0.56122065
• Log P: 0.5612384
• 摩尔折射率: 124.8796 cm^3
• 极化性: 43.17079 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.75
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 7