1-(difluoromethyl)-1H-pyrazole-3-carbaldehyde

• ChemBase编号: 246964
• 分子式: C5H4F2N2O
• 平均质量: 146.0948664
• 单一同位素质量: 146.0291692
• SMILES: n1(nc(cc1)C=O)C(F)F
• Canonical SMILES: O=Cc1ccn(n1)C(F)F
• InChI: InChI=1S/C5H4F2N2O/c6-5(7)9-2-1-4(3-10)8-9/h1-3,5H
• InChIKey: ATWIFXNYFADQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-1H-pyrazole-3-carbaldehyde
• IUPAC传统名: 1-(difluoromethyl)pyrazole-3-carbaldehyde
• 别名: 1-(difluoromethyl)-1H-pyrazole-3-carbaldehyde

登记号

• PubChem SID: 164302874
• PubChem CID: 71758119

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7149091
• LogD (pH = 7.4): 1.7149096
• Log P: 1.7149096
• 摩尔折射率: 41.1691 cm^3
• 极化性: 10.660758 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.293

产品相关信息

• 纯度: 95%