5-{[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 549544
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2sc(C(=O)O)cc2)ccn1
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H18N4O3S/c1-13-17(19(25)24(22(13)2)14-6-4-3-5-7-14)18-21-10-11-23(18)12-15-8-9-16(28-15)20(26)27/h3-11H,12H2,1-2H3,(H,26,27)
• InChIKey: SFXOEPBSPWZRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• 别名: 5-{[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5947716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68244344
• LogD (pH = 7.4): -0.6122711
• Log P: 2.285985
• 摩尔折射率: 106.7404 cm^3
• 极化性: 39.772057 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.42
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 5