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

• ChemBase编号: 431839
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1n(cc(c1)CCN(C(=O)CSc1ccccc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CSc1ccccc1
• InChI: InChI=1S/C15H19N3OS/c1-17(9-8-13-10-16-18(2)11-13)15(19)12-20-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: ODZKSGDNAILLSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.879526
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8494143
• LogD (pH = 7.4): 1.849515
• Log P: 1.8495163
• 摩尔折射率: 94.9357 cm^3
• 极化性: 31.94971 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.58
• LOG S: -2.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6