N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 699587
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cc1c(C)[nH][nH]c1=O)C
• InChI: InChI=1S/C15H19N3O2S/c1-10-13(15(20)17-16-10)8-14(19)18(2)9-11-5-4-6-12(7-11)21-3/h4-7H,8-9H2,1-3H3,(H2,16,17,20)
• InChIKey: ZMGDFZLOMCASIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.918862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9066668
• LogD (pH = 7.4): 0.80112404
• Log P: 0.9082204
• 摩尔折射率: 97.0713 cm^3
• 极化性: 32.529236 Å^3
• 极化表面积: 61.44 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: 2.09
• LOG S: -3.21
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5