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

• ChemBase编号: 323938
• 分子式: C20H25N5O5
• 平均质量: 415.443
• 单一同位素质量: 415.18556893
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CCN(C(=O)OCC)CC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cccc(c1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C20H25N5O5/c1-3-30-20(28)24-9-7-23(8-10-24)19(27)15-5-4-6-17(11-15)25-13-16(12-21-25)22-18(26)14-29-2/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,22,26)
• InChIKey: ZWYTZFKPNWWYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.090944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47074872
• LogD (pH = 7.4): 0.4706744
• Log P: 0.4707586
• 摩尔折射率: 111.3014 cm^3
• 极化性: 41.791626 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.11
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4