3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 124893
• 分子式: C11H11N3O
• 平均质量: 201.22454
• 单一同位素质量: 201.09021199
• SMILES: n1(nc(c(c1C)C=O)C)c1ncccc1
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccccn1
• InChI: InChI=1S/C11H11N3O/c1-8-10(7-15)9(2)14(13-8)11-5-3-4-6-12-11/h3-7H,1-2H3
• InChIKey: MEKAOWILVRNTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3,5-dimethyl-1-(pyridin-2-yl)pyrazole-4-carbaldehyde
• 别名: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde

登记号

• PubChem SID: 162219246
• PubChem CID: 22054403

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.479038
• LogD (pH = 7.4): 1.4792801
• Log P: 1.4792832
• 摩尔折射率: 58.9015 cm^3
• 极化性: 21.265879 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true