1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 707913
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: n1n(c(cc1C)C)CCCN1C(=O)CC(C(=O)O)C1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C13H19N3O3/c1-9-6-10(2)16(14-9)5-3-4-15-8-11(13(18)19)7-12(15)17/h6,11H,3-5,7-8H2,1-2H3,(H,18,19)
• InChIKey: MACUPKKUOJPJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.934381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0585346
• LogD (pH = 7.4): -3.617549
• Log P: -0.85441005
• 摩尔折射率: 80.8395 cm^3
• 极化性: 26.455399 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5