2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 546596
• 分子式: C13H15FN4O3S
• 平均质量: 326.3466032
• 单一同位素质量: 326.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCc2c[nH]nc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCc1c[nH]nc1
• InChI: InChI=1S/C13H15FN4O3S/c1-18(5-4-9-7-16-17-8-9)13(19)11-6-10(22(15,20)21)2-3-12(11)14/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H2,15,20,21)
• InChIKey: PPWJSZGGUGFWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.549984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33711404
• LogD (pH = 7.4): 0.33457413
• Log P: 0.33728927
• 摩尔折射率: 80.3591 cm^3
• 极化性: 30.190786 Å^3
• 极化表面积: 109.15 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: 2
• Log P: -0.87
• LOG S: -2.15
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5