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

• ChemBase编号: 717214
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(NC(=O)Cc2ccc(SC)cc2)C)c([nH]nc1C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21N3OS/c1-10(16-11(2)18-19-12(16)3)17-15(20)9-13-5-7-14(21-4)8-6-13/h5-8,10H,9H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: OWOPUGHOFOKBKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.816342
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.429391
• LogD (pH = 7.4): 2.432074
• Log P: 2.4321084
• 摩尔折射率: 89.3034 cm^3
• 极化性: 33.70546 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5