5-methyl-1-[2-(oxan-2-yloxy)ethyl]-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 244021
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(c(n(nc1)CCOC1OCCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)CCOC1CCCCO1
• InChI: InChI=1S/C12H18N2O4/c1-9-10(12(15)16)8-13-14(9)5-7-18-11-4-2-3-6-17-11/h8,11H,2-7H2,1H3,(H,15,16)
• InChIKey: AAXWPWINDWOHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-(oxan-2-yloxy)ethyl]-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
• 别名: 5-methyl-1-[2-(oxan-2-yloxy)ethyl]-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD22628427
• PubChem SID: 164299931
• PubChem CID: 71757393

理论计算性质

• Acid pKa: 3.2753708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1233637
• LogD (pH = 7.4): -2.3253658
• Log P: 0.98603344
• 摩尔折射率: 76.4443 cm^3
• 极化性: 24.799635 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 0.929

产品相关信息

• 纯度: 95%