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

• ChemBase编号: 846352
• 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(CCn2nccc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCn1cccn1
• InChI: InChI=1S/C13H15FN4O3S/c1-17(7-8-18-6-2-5-16-18)13(19)11-9-10(22(15,20)21)3-4-12(11)14/h2-6,9H,7-8H2,1H3,(H2,15,20,21)
• InChIKey: PJVXTAGGRIAIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24938495
• LogD (pH = 7.4): 0.24683638
• Log P: 0.24955188
• 摩尔折射率: 90.2965 cm^3
• 极化性: 30.19204 Å^3
• 极化表面积: 98.29 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: 1
• Log P: -0.91
• LOG S: -2.11
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5