N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 590158
• 分子式: C19H20F3N5O4S
• 平均质量: 471.4534096
• 单一同位素质量: 471.11880981
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2cc(n[nH]2)C(F)(F)F)ccc1)C(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1[nH]nc(c1)C(F)(F)F)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C19H20F3N5O4S/c1-10(2)32(29,30)27-13-6-4-5-12(7-13)18-24-15(11(3)31-18)9-23-17(28)14-8-16(26-25-14)19(20,21)22/h4-8,10,27H,9H2,1-3H3,(H,23,28)(H,25,26)
• InChIKey: RFVXYFZFEPDBIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.343446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9579052
• LogD (pH = 7.4): 1.9128554
• Log P: 1.9585147
• 摩尔折射率: 120.349 cm^3
• 极化性: 41.569866 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: 3.05
• LOG S: -6.07
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 5