2-({1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]ethyl}sulfanyl)acetic acid

• ChemBase编号: 235536
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)C(SCC(=O)O)C
• Canonical SMILES: OC(=O)CSC(C(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C16H19N3O4S/c1-10-14(17-15(22)11(2)24-9-13(20)21)16(23)19(18(10)3)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,22)(H,20,21)
• InChIKey: ZEKLCZAVTAXCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]ethyl}sulfanyl)acetic acid
• IUPAC传统名: ({1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]ethyl}sulfanyl)acetic acid
• 别名: ({2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1-methyl-2-oxoethyl}thio)acetic acid

登记号

• MDL号: MFCD06340102
• PubChem SID: 164291446
• PubChem CID: 3825078

理论计算性质

• Acid pKa: 3.7804396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2182939
• LogD (pH = 7.4): -2.7684617
• Log P: 0.5028015
• 摩尔折射率: 92.6918 cm^3
• 极化性: 34.953697 Å^3
• 极化表面积: 89.95 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): -1.093

产品相关信息

• 纯度: 95%