4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 688358
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H15FN4O3/c16-11-3-1-9(2-4-11)13-14(21)17-5-6-20(13)8-10-7-18-19-12(10)15(22)23/h1-4,7,13H,5-6,8H2,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: GLPRKEQNNBHSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7876995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3308734
• LogD (pH = 7.4): -2.384185
• Log P: -0.77498764
• 摩尔折射率: 80.5811 cm^3
• 极化性: 30.063356 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.07
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4