3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methoxybenzaldehyde hydrochloride

• ChemBase编号: 31277
• 分子式: C14H17ClN2O2
• 平均质量: 280.74998
• 单一同位素质量: 280.09785547
• SMILES: c1(Cc2c(ccc(c2)C=O)OC)c([nH]nc1C)C.Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cc1c(C)n[nH]c1C)OC.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c1-9-13(10(2)16-15-9)7-12-6-11(8-17)4-5-14(12)18-3;/h4-6,8H,7H2,1-3H3,(H,15,16);1H
• InChIKey: OVVNHODDZIUFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methoxybenzaldehyde hydrochloride
• IUPAC传统名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methoxybenzaldehyde hydrochloride
• 别名: 3-(3,5-Dimethyl-1H-pyrazol-4-ylmethyl)-4-methoxy-benzaldehyde hydrochloride

登记号

• MDL号: MFCD11506558
• PubChem SID: 160994584
• PubChem CID: 46736493

理论计算性质

• Acid pKa: 15.943979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2515414
• LogD (pH = 7.4): 2.254943
• Log P: 2.2549865
• 摩尔折射率: 72.271 cm^3
• 极化性: 26.427408 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false