2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(phenylsulfanyl)ethyl]acetamide

• ChemBase编号: 542485
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(C(C(=O)N(CCSc2ccccc2)CC)N)c([nH]nc1C)C
• Canonical SMILES: CCN(C(=O)C(c1c(C)n[nH]c1C)N)CCSc1ccccc1
• InChI: InChI=1S/C17H24N4OS/c1-4-21(10-11-23-14-8-6-5-7-9-14)17(22)16(18)15-12(2)19-20-13(15)3/h5-9,16H,4,10-11,18H2,1-3H3,(H,19,20)
• InChIKey: ABMHHVURNNRALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(phenylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(phenylsulfanyl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26268008
• LogD (pH = 7.4): 1.3020934
• Log P: 1.5915394
• 摩尔折射率: 97.2052 cm^3
• 极化性: 37.078003 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7