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

• ChemBase编号: 234360
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CSc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C20H19N3O4S/c1-13-18(19(25)23(22(13)2)14-8-4-3-5-9-14)21-17(24)12-28-16-11-7-6-10-15(16)20(26)27/h3-11H,12H2,1-2H3,(H,21,24)(H,26,27)
• InChIKey: WDGWYAVMAFUOCF-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)benzoic acid
• IUPAC传统名: 2-({[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• 别名: 2-({2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoethyl}thio)benzoic acid

登记号

• MDL号: MFCD06015850
• PubChem SID: 164290270
• PubChem CID: 2497489

理论计算性质

• Acid pKa: 3.394536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28995124
• LogD (pH = 7.4): -1.6014421
• Log P: 1.8028542
• 摩尔折射率: 109.1471 cm^3
• 极化性: 40.783085 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: 120 - 123°C
• 疏水性(logP): 0.064

产品相关信息

• 纯度: 95%