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

• ChemBase编号: 673676
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H15N3O3/c1-2-14-6-8(4-12-14)5-13-7-9(11(16)17)3-10(13)15/h4,6,9H,2-3,5,7H2,1H3,(H,16,17)
• InChIKey: GNHLPVITEYIMJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7936196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1841094
• LogD (pH = 7.4): -3.7369456
• Log P: -0.46814013
• 摩尔折射率: 71.5051 cm^3
• 极化性: 22.874748 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: 0.04
• LOG S: -2.27
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4