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

• ChemBase编号: 412661
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(SC)cccc1)C)C)c1c(C)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H23N3OS/c1-14-9-5-7-11-19(14)24-16(3)18(13-22-24)15(2)23-21(25)17-10-6-8-12-20(17)26-4/h5-13,15H,1-4H3,(H,23,25)
• InChIKey: KKEVFAMPWSTUGU-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)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-(methylsulfanyl)benzamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.443184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.615535
• LogD (pH = 7.4): 4.6156273
• Log P: 4.6156287
• 摩尔折射率: 110.376 cm^3
• 极化性: 41.94508 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: 3.83
• LOG S: -6.47
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4