1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 506372
• 分子式: C12H16ClN3O3
• 平均质量: 285.72674
• 单一同位素质量: 285.08801907
• SMILES: n1(nc(c(c1C)Cl)C)CCN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C12H16ClN3O3/c1-7-11(13)8(2)16(14-7)4-3-15-6-9(12(18)19)5-10(15)17/h9H,3-6H2,1-2H3,(H,18,19)
• InChIKey: GPMHRZVJFDIPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8053887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5584755
• LogD (pH = 7.4): -3.0948248
• Log P: -0.039208807
• 摩尔折射率: 80.7789 cm^3
• 极化性: 26.602385 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4