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

• ChemBase编号: 236075
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CSCC(=O)O
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CSCC(=O)O
• InChI: InChI=1S/C15H17N3O4S/c1-10-14(16-12(19)8-23-9-13(20)21)15(22)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: OGWVACWSBPFAOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02680096
• PubChem SID: 164291985
• PubChem CID: 735752

理论计算性质

• Acid pKa: 3.6939645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8706084
• LogD (pH = 7.4): -3.3738651
• Log P: -0.06596277
• 摩尔折射率: 88.1979 cm^3
• 极化性: 33.122375 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

• 熔点: 180 - 182°C
• 疏水性(logP): -1.402

产品相关信息

• 纯度: 95%