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

• ChemBase编号: 362788
• 分子式: C21H27N5O4S
• 平均质量: 445.53518
• 单一同位素质量: 445.17837537
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C21H27N5O4S/c1-2-30-21(29)25-10-8-16(9-11-25)23-19(27)14-26-13-17(12-22-26)24-20(28)15-31-18-6-4-3-5-7-18/h3-7,12-13,16H,2,8-11,14-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XEXKSKKYKIWBRL-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}acetamido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}acetamido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(4-{[(phenylthio)acetyl]amino}-1H-pyrazol-1-yl)acetyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.537543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7547732
• LogD (pH = 7.4): 0.7547604
• Log P: 0.75479066
• 摩尔折射率: 131.1278 cm^3
• 极化性: 45.50902 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.88
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7