1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 33869
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(c(n(nc1)CC)C)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: Cc1c(CN2CC(CC2=O)C(=O)O)cnn1CC
• InChI: InChI=1S/C12H17N3O3/c1-3-15-8(2)10(5-13-15)7-14-6-9(12(17)18)4-11(14)16/h5,9H,3-4,6-7H2,1-2H3,(H,17,18)
• InChIKey: KPUGDWQKZJUPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD12026955
• PubChem SID: 160997176
• PubChem CID: 25219381

理论计算性质

• Acid pKa: 3.9104936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8811206
• LogD (pH = 7.4): -3.485603
• Log P: -0.39285803
• 摩尔折射率: 76.6548 cm^3
• 极化性: 24.625093 Å^3
• 极化表面积: 75.43 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