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

• ChemBase编号: 515817
• 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)Cc1c(OC)cccc1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C21H27N5O5/c1-3-31-21(29)25-10-8-24(9-11-25)20(28)15-26-14-17(13-22-26)23-19(27)12-16-6-4-5-7-18(16)30-2/h4-7,13-14H,3,8-12,15H2,1-2H3,(H,23,27)
• InChIKey: LMMDEVKQGMDDEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48397326
• LogD (pH = 7.4): 0.4839699
• Log P: 0.48399064
• 摩尔折射率: 125.4032 cm^3
• 极化性: 43.167305 Å^3
• 极化表面积: 106.0 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: 2.06
• LOG S: -4.77
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5