5-cyclopropyl-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 309490
• 分子式: C8H10N2O
• 平均质量: 150.1778
• 单一同位素质量: 150.07931295
• SMILES: c1(c(cnn1C)C=O)C1CC1
• Canonical SMILES: O=Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C8H10N2O/c1-10-8(6-2-3-6)7(5-11)4-9-10/h4-6H,2-3H2,1H3
• InChIKey: IOBBCYDUCNTMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-cyclopropyl-1-methylpyrazole-4-carbaldehyde
• 别名: 5-cyclopropyl-1-methyl-1H-pyrazole-4-carbaldehyde

登记号

• CAS号: 1215295-85-4
• MDL号: MFCD14702927

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.73688376
• LogD (pH = 7.4): 0.7369382
• Log P: 0.73693883
• 摩尔折射率: 53.8885 cm^3
• 极化性: 15.527158 Å^3
• 极化表面积: 34.89 Å^2