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

• ChemBase编号: 457234
• 分子式: C20H25N5O4S
• 平均质量: 431.5086
• 单一同位素质量: 431.16272531
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C20H25N5O4S/c1-2-29-20(28)24-10-8-23(9-11-24)19(27)14-25-13-16(12-21-25)22-18(26)15-30-17-6-4-3-5-7-17/h3-7,12-13H,2,8-11,14-15H2,1H3,(H,22,26)
• InChIKey: AKPVXVZQZMVSNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79876274
• LogD (pH = 7.4): 0.7987499
• Log P: 0.79878014
• 摩尔折射率: 126.6235 cm^3
• 极化性: 43.67615 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.03
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6