2-methoxy-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 442650
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H26N4O3S/c1-27-19(15-6-4-3-5-7-15)20(26)22-17-8-11-21-24(17)16-9-12-23(13-10-16)18(25)14-28-2/h3-8,11,16,19H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: FKQOSFWOBIQSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-(2-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: 2-methoxy-N-(1-{1-[(methylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3576205
• LogD (pH = 7.4): 1.3576874
• Log P: 1.3576902
• 摩尔折射率: 122.0915 cm^3
• 极化性: 42.433025 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5