2-({4-formyl-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl}sulfanyl)acetic acid

• ChemBase编号: 252493
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c1(n(nc(c1C=O)C)Cc1ccc(cc1)C)SCC(=O)O
• Canonical SMILES: O=Cc1c(C)nn(c1SCC(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O3S/c1-10-3-5-12(6-4-10)7-17-15(21-9-14(19)20)13(8-18)11(2)16-17/h3-6,8H,7,9H2,1-2H3,(H,19,20)
• InChIKey: PAVDPRMTBAZXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-formyl-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl}sulfanyl)acetic acid
• IUPAC传统名: ({4-formyl-5-methyl-2-[(4-methylphenyl)methyl]pyrazol-3-yl}sulfanyl)acetic acid
• 别名: {[4-formyl-3-methyl-1-(4-methylbenzyl)-1H-pyrazol-5-yl]thio}acetic acid

登记号

• MDL号: MFCD08166703
• PubChem SID: 164308403
• PubChem CID: 16227246

理论计算性质

• Acid pKa: 3.6910193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54511017
• LogD (pH = 7.4): -0.9478375
• Log P: 2.241514
• 摩尔折射率: 94.0351 cm^3
• 极化性: 31.193666 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.544

产品相关信息

• 纯度: 95%