2-(4-fluoro-3-methylbenzenesulfonamido)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 656456
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCC(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C15H19FN4O3S/c1-10-6-13(4-5-14(10)16)24(22,23)18-8-15(21)19-11(2)12-7-17-20(3)9-12/h4-7,9,11,18H,8H2,1-3H3,(H,19,21)
• InChIKey: ICPBBTYTIOSXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylbenzenesulfonamido)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluoro-3-methylbenzenesulfonamido)-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N~1~-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 9.779358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9226041
• LogD (pH = 7.4): 0.92109734
• Log P: 0.92270094
• 摩尔折射率: 99.1085 cm^3
• 极化性: 33.88967 Å^3
• 极化表面积: 93.09 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: 0.8
• LOG S: -2.47
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5