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

• ChemBase编号: 780850
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O2/c16-12-3-1-10(2-4-12)14-11(7-18-19-14)8-20-6-5-17-13(9-20)15(21)22/h1-4,7,13,17H,5-6,8-9H2,(H,18,19)(H,21,22)
• InChIKey: NJWNMVHXOIWZLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.64571965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9543399
• LogD (pH = 7.4): -0.9549131
• Log P: -0.9515479
• 摩尔折射率: 79.854 cm^3
• 极化性: 31.626032 Å^3
• 极化表面积: 81.25 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: 1.06
• LOG S: -4.39
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4