1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 857083
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1n[nH]c2c1CCC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H15N3O3/c16-11-4-7(12(17)18)5-15(11)6-10-8-2-1-3-9(8)13-14-10/h7H,1-6H2,(H,13,14)(H,17,18)
• InChIKey: OWDWHCOERHIAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.991695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6196513
• LogD (pH = 7.4): -3.2630928
• Log P: -0.09537306
• 摩尔折射率: 63.931 cm^3
• 极化性: 23.919512 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.37
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3