1-(4-cyanophenyl)-5-[4-(methylsulfanyl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 812053
• 分子式: C18H13N3O2S
• 平均质量: 335.37972
• 单一同位素质量: 335.07284767
• SMILES: n1(nc(cc1c1ccc(cc1)SC)C(=O)O)c1ccc(cc1)C#N
• Canonical SMILES: CSc1ccc(cc1)c1cc(nn1c1ccc(cc1)C#N)C(=O)O
• InChI: InChI=1S/C18H13N3O2S/c1-24-15-8-4-13(5-9-15)17-10-16(18(22)23)20-21(17)14-6-2-12(11-19)3-7-14/h2-10H,1H3,(H,22,23)
• InChIKey: SWUVSAXWIJQXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanophenyl)-5-[4-(methylsulfanyl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(4-cyanophenyl)-5-[4-(methylsulfanyl)phenyl]pyrazole-3-carboxylic acid
• 别名: 1-(4-CYANO-PHENYL)-5-(4-METHYLSULFANYL-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

登记号

• CAS号: 151507-00-5

理论计算性质

• Acid pKa: 3.1567237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8358052
• LogD (pH = 7.4): 0.70122
• Log P: 4.1540375
• 摩尔折射率: 94.7981 cm^3
• 极化性: 37.40994 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%