4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazine-1-sulfonamide

• ChemBase编号: 737307
• 分子式: C14H16FN5O3S
• 平均质量: 353.3719432
• 单一同位素质量: 353.09578862
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)F)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C14H16FN5O3S/c15-11-3-1-10(2-4-11)12-9-13(18-17-12)14(21)19-5-7-20(8-6-19)24(16,22)23/h1-4,9H,5-8H2,(H,17,18)(H2,16,22,23)
• InChIKey: AAVURKZGGSHHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]piperazine-1-sulfonamide
• 别名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.397325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21587442
• LogD (pH = 7.4): -0.22003874
• Log P: -0.21580069
• 摩尔折射率: 86.1723 cm^3
• 极化性: 34.147926 Å^3
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.99
• LOG S: -1.39
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 2