N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 752321
• 分子式: C18H16FN3O3S
• 平均质量: 373.4013432
• 单一同位素质量: 373.08964061
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C18H16FN3O3S/c19-14-6-8-15(9-7-14)26(24,25)11-10-20-18(23)17-12-16(21-22-17)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,20,23)(H,21,22)
• InChIKey: JHBRWQUBPNQPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.070073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.241628
• LogD (pH = 7.4): 2.2327847
• Log P: 2.2417436
• 摩尔折射率: 96.1746 cm^3
• 极化性: 38.006866 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.18
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6