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

• ChemBase编号: 489793
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(n(nc1C)CCC)C)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: CCCn1nc(c(c1C)CN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C14H21N3O3/c1-4-5-17-10(3)12(9(2)15-17)8-16-7-11(14(19)20)6-13(16)18/h11H,4-8H2,1-3H3,(H,19,20)
• InChIKey: SERFWXCMQUSNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.081514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.151369
• LogD (pH = 7.4): -2.7877636
• Log P: -0.008285808
• 摩尔折射率: 85.7703 cm^3
• 极化性: 28.204132 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: 1.0
• LOG S: -2.09
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5