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

• ChemBase编号: 549969
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H22N6O4/c1-2-28-18(27)23-9-7-22(8-10-23)16(25)13-24-12-14(11-20-24)21-17(26)15-5-3-4-6-19-15/h3-6,11-12H,2,7-10,13H2,1H3,(H,21,26)
• InChIKey: JWPBSXOIIXBDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.113211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17034648
• LogD (pH = 7.4): -0.17032665
• Log P: -0.17032559
• 摩尔折射率: 112.3597 cm^3
• 极化性: 37.920013 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.94
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 4