N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 316487
• 分子式: C23H22FN5O4S
• 平均质量: 483.5152832
• 单一同位素质量: 483.13765343
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(n[nH]1)c1c(F)cccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1[nH]nc(c1)c1ccccc1F)C
• InChI: InChI=1S/C23H22FN5O4S/c1-3-34(31,32)29-18-11-7-5-9-16(18)23-26-21(14(2)33-23)13-25-22(30)20-12-19(27-28-20)15-8-4-6-10-17(15)24/h4-12,29H,3,13H2,1-2H3,(H,25,30)(H,27,28)
• InChIKey: GBYFJQCLBBRDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.751546
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.299658
• LogD (pH = 7.4): 2.1599436
• Log P: 2.3018293
• 摩尔折射率: 135.1853 cm^3
• 极化性: 49.065285 Å^3
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.86
• LOG S: -6.31
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 6