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

• ChemBase编号: 562086
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O3/c16-12-3-1-10(2-4-12)14-11(7-17-18-14)8-19-5-6-22-13(9-19)15(20)21/h1-4,7,13H,5-6,8-9H2,(H,17,18)(H,20,21)
• InChIKey: CZZGBTANUPMOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7288234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82801616
• LogD (pH = 7.4): -1.248763
• Log P: -0.8206477
• 摩尔折射率: 78.1731 cm^3
• 极化性: 30.815027 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.88
• LOG S: -4.25
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4