5-chloro-3-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 83395
• 分子式: C15H14ClN3O2
• 平均质量: 303.74356
• 单一同位素质量: 303.07745438
• SMILES: n1(c2ccccc2)c(c(c(n1)/C(=C/N(C)C)/C=O)C=O)Cl
• Canonical SMILES: O=C/C(=C\N(C)C)/c1nn(c(c1C=O)Cl)c1ccccc1
• InChI: InChI=1S/C15H14ClN3O2/c1-18(2)8-11(9-20)14-13(10-21)15(16)19(17-14)12-6-4-3-5-7-12/h3-10H,1-2H3
• InChIKey: USAGZKDKGKAMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-chloro-3-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1-phenylpyrazole-4-carbaldehyde
• 别名: 5-chloro-3-[2-(dimethylamino)-1-formylvinyl]-1-phenyl-1H-pyrazole-4-carboxaldehyde

登记号

• MDL号: MFCD00100756
• PubChem SID: 162070513
• PubChem CID: 2780222

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1264362
• LogD (pH = 7.4): 2.1335883
• Log P: 2.1336803
• 摩尔折射率: 83.9022 cm^3
• 极化性: 31.479603 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true