2-fluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 621211
• 分子式: C17H15FN4O3S
• 平均质量: 374.3894032
• 单一同位素质量: 374.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc(n[nH]2)c2ccccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H15FN4O3S/c18-15-7-6-13(26(19,24)25)9-14(15)17(23)20-10-12-8-16(22-21-12)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: UEDNYRDXYSHKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7778649
• LogD (pH = 7.4): 1.7753209
• Log P: 1.7780288
• 摩尔折射率: 95.3491 cm^3
• 极化性: 37.31523 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5