N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 591969
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)CSc1ccccc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)CSc1ccccc1
• InChI: InChI=1S/C20H21N3OS/c1-15(22-20(24)14-25-18-11-7-4-8-12-18)19-13-21-23(16(19)2)17-9-5-3-6-10-17/h3-13,15H,14H2,1-2H3,(H,22,24)
• InChIKey: ATMXURAFCWGIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.274813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6111796
• LogD (pH = 7.4): 3.6112726
• Log P: 3.6112738
• 摩尔折射率: 104.3108 cm^3
• 极化性: 40.401066 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6