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

• ChemBase编号: 235806
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: c1(c(c(nn1C)C)C=O)Oc1cnccc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1cccnc1)C
• InChI: InChI=1S/C11H11N3O2/c1-8-10(7-15)11(14(2)13-8)16-9-4-3-5-12-6-9/h3-7H,1-2H3
• InChIKey: YNZXJLYNLGQWDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11103683
• PubChem SID: 164291716
• PubChem CID: 15703518

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5762433
• LogD (pH = 7.4): 0.61634237
• Log P: 0.6168842
• 摩尔折射率: 69.4741 cm^3
• 极化性: 22.016562 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 91 - 93°C
• 疏水性(logP): 0.867

产品相关信息

• 纯度: 95%