4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}benzamide

• ChemBase编号: 319302
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(n2nc(cc2C)C)cc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C25H27N5O4S/c1-5-35(32,33)29-22-9-7-6-8-21(22)25-27-23(18(4)34-25)15-26-24(31)19-10-12-20(13-11-19)30-17(3)14-16(2)28-30/h6-14,29H,5,15H2,1-4H3,(H,26,31)
• InChIKey: HTJDLGSQDWHJGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7729034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3152518
• LogD (pH = 7.4): 2.1856635
• Log P: 2.3186164
• 摩尔折射率: 144.7427 cm^3
• 极化性: 52.211563 Å^3
• 极化表面积: 119.12 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: 7
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.96
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 6