N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(methylsulfanyl)benzamide

• ChemBase编号: 454956
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(CN(C(=O)c2ccc(SC)cc2)C)c([nH]nc1C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H19N3OS/c1-10-14(11(2)17-16-10)9-18(3)15(19)12-5-7-13(20-4)8-6-12/h5-8H,9H2,1-4H3,(H,16,17)
• InChIKey: ARQIBMCLLKCDMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2562258
• LogD (pH = 7.4): 2.2590084
• Log P: 2.259044
• 摩尔折射率: 85.7299 cm^3
• 极化性: 31.648682 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.63
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3