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

• ChemBase编号: 25932
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: c1(c(nn(c1)Cc1ccc(F)cc1)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN2O3/c1-24-17-8-5-14(9-18(17)25-2)19-15(12-23)11-22(21-19)10-13-3-6-16(20)7-4-13/h3-9,11-12H,10H2,1-2H3
• InChIKey: CUNGKZHYSMLVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazole-4-carbaldehyde
• 别名: 3-(3,4-Dimethoxyphenyl)-1-(4-fluorobenzyl)-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD03422364
• PubChem SID: 160989239
• PubChem CID: 19619720

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6984918
• LogD (pH = 7.4): 3.6985161
• Log P: 3.6985164
• 摩尔折射率: 104.065 cm^3
• 极化性: 36.02535 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