4-[3-(4-fluorophenyl)-1H-pyrazole-5-amido]oxane-4-carboxylic acid

• ChemBase编号: 632815
• 分子式: C16H16FN3O4
• 平均质量: 333.3143432
• 单一同位素质量: 333.11248423
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NC1(C(=O)O)CCOCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)F)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C16H16FN3O4/c17-11-3-1-10(2-4-11)12-9-13(20-19-12)14(21)18-16(15(22)23)5-7-24-8-6-16/h1-4,9H,5-8H2,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: JVUQIUNPCDUOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)-1H-pyrazole-5-amido]oxane-4-carboxylic acid
• IUPAC传统名: 4-[5-(4-fluorophenyl)-2H-pyrazole-3-amido]oxane-4-carboxylic acid
• 别名: 4-({[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}amino)tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3741624
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0009782
• LogD (pH = 7.4): -2.299292
• Log P: 1.1148415
• 摩尔折射率: 83.1785 cm^3
• 极化性: 32.197376 Å^3
• 极化表面积: 104.31 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: 0.14
• LOG S: -3.06
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4