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

• ChemBase编号: 380129
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H14FN3O3/c16-12-3-1-9(2-4-12)14-11(6-17-18-14)8-19-7-10(15(21)22)5-13(19)20/h1-4,6,10H,5,7-8H2,(H,17,18)(H,21,22)
• InChIKey: BVUFGAOUBJWCCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9217231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3639811
• LogD (pH = 7.4): -1.9784766
• Log P: 1.1390423
• 摩尔折射率: 76.5211 cm^3
• 极化性: 29.828672 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 1.48
• LOG S: -2.67
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4