2-[4-(methylsulfanyl)phenyl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 462670
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1(nccc1)c1cc(CNC(=O)Cc2ccc(SC)cc2)ccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H19N3OS/c1-24-18-8-6-15(7-9-18)13-19(23)20-14-16-4-2-5-17(12-16)22-11-3-10-21-22/h2-12H,13-14H2,1H3,(H,20,23)
• InChIKey: ITVAXJGASRRYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[4-(methylthio)phenyl]-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.357212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4661791
• LogD (pH = 7.4): 3.4662356
• Log P: 3.4662364
• 摩尔折射率: 99.8177 cm^3
• 极化性: 38.630688 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.43
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5