5-[(4-bromophenyl)sulfanyl]-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 40470
• 分子式: C19H17BrN2OS2
• 平均质量: 433.38508
• 单一同位素质量: 431.99656717
• SMILES: c1(c(c(nn1C)CSc1ccc(cc1)C)C=O)Sc1ccc(Br)cc1
• Canonical SMILES: O=Cc1c(CSc2ccc(cc2)C)nn(c1Sc1ccc(cc1)Br)C
• InChI: InChI=1S/C19H17BrN2OS2/c1-13-3-7-15(8-4-13)24-12-18-17(11-23)19(22(2)21-18)25-16-9-5-14(20)6-10-16/h3-11H,12H2,1-2H3
• InChIKey: IYRQYBHYPDIBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}pyrazole-4-carbaldehyde
• 别名: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde; 5-[(4-Bromophenyl)sulfanyl]-1-methyl-3-{[(4-methyl phenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD01935941
• PubChem SID: 162045233
• PubChem CID: 2763512

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.796647
• LogD (pH = 7.4): 5.796651
• Log P: 5.796651
• 摩尔折射率: 123.1437 cm^3
• 极化性: 42.376133 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 83 - 85 °C; 83-85.5°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%