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

• ChemBase编号: 398267
• 分子式: C22H20FN5O4S
• 平均质量: 469.4887032
• 单一同位素质量: 469.12200337
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2n[nH]c(c2)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H20FN5O4S/c1-13-10-19(27-26-13)21(29)24-12-20-14(2)32-22(25-20)17-8-3-4-9-18(17)28-33(30,31)16-7-5-6-15(23)11-16/h3-11,28H,12H2,1-2H3,(H,24,29)(H,26,27)
• InChIKey: WSHYMHOLXLBUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.00588
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5278826
• LogD (pH = 7.4): 2.1055944
• Log P: 2.539693
• 摩尔折射率: 130.5979 cm^3
• 极化性: 45.813557 Å^3
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.99
• LOG S: -6.53
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 6