N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 633335
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1(c(c(cn1)C(NC(=O)CSC)C)C)c1c(C)cccc1
• Canonical SMILES: CSCC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C16H21N3OS/c1-11-7-5-6-8-15(11)19-13(3)14(9-17-19)12(2)18-16(20)10-21-4/h5-9,12H,10H2,1-4H3,(H,18,20)
• InChIKey: RBDUUZCZLYUDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-(methylsulfanyl)acetamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.455681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7467182
• LogD (pH = 7.4): 2.7468104
• Log P: 2.7468116
• 摩尔折射率: 89.4268 cm^3
• 极化性: 34.411293 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.56
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4