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

• ChemBase编号: 252549
• 分子式: C14H13ClN2O3S
• 平均质量: 324.78262
• 单一同位素质量: 324.03354097
• SMILES: c1(n(nc(c1C=O)C)Cc1ccc(Cl)cc1)SCC(=O)O
• Canonical SMILES: O=Cc1c(C)nn(c1SCC(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN2O3S/c1-9-12(7-18)14(21-8-13(19)20)17(16-9)6-10-2-4-11(15)5-3-10/h2-5,7H,6,8H2,1H3,(H,19,20)
• InChIKey: ADXLMTLALRUHFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444388
• PubChem SID: 164308459
• PubChem CID: 16227282

理论计算性质

• Acid pKa: 3.515601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45973536
• LogD (pH = 7.4): -0.91959643
• Log P: 2.292606
• 摩尔折射率: 93.7987 cm^3
• 极化性: 31.34819 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): 2.758

产品相关信息

• 纯度: 95%