1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 25937
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: c1(c(nn(c1)Cc1c(F)cccc1Cl)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H16ClFN2O3/c1-25-17-7-6-12(8-18(17)26-2)19-13(11-24)9-23(22-19)10-14-15(20)4-3-5-16(14)21/h3-9,11H,10H2,1-2H3
• InChIKey: ZVHAIQMTDTWAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazole-4-carbaldehyde
• 别名: 1-(2-Chloro-6-fluorobenzyl)-3-(3,4-dimethoxy-phenyl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD03422370
• PubChem SID: 160989244
• PubChem CID: 25218927

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3025365
• LogD (pH = 7.4): 4.302561
• Log P: 4.3025613
• 摩尔折射率: 108.8698 cm^3
• 极化性: 37.92323 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false