N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methanesulfonamido-N-methylpropanamide

• ChemBase编号: 613625
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C)C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C(NS(=O)(=O)C)C)C
• InChI: InChI=1S/C15H19FN4O3S/c1-11(18-24(3,22)23)15(21)19(2)9-12-8-17-20(10-12)14-6-4-13(16)5-7-14/h4-8,10-11,18H,9H2,1-3H3
• InChIKey: VNJMYTWWXCQPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methanesulfonamido-N-methylpropanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-methanesulfonamido-N-methylpropanamide
• 别名: N~1~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~-methyl-N~2~-(methylsulfonyl)alaninamide

理论计算性质

JChem

• Acid pKa: 10.144164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3285371
• LogD (pH = 7.4): 0.327884
• Log P: 0.3285772
• 摩尔折射率: 88.3484 cm^3
• 极化性: 34.710316 Å^3
• 极化表面积: 84.3 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: 0.39
• LOG S: -2.12
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5