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

• ChemBase编号: 368235
• 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)c1cn(nc1)C(C)C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cnn(c1)C(C)C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O4S/c1-17(2)30-15-20(13-27-30)24(31)26-14-23-18(3)34-25(28-23)21-11-7-8-12-22(21)29-35(32,33)16-19-9-5-4-6-10-19/h4-13,15,17,29H,14,16H2,1-3H3,(H,26,31)
• InChIKey: DBCPQHLFKQOLLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4406457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4663756
• LogD (pH = 7.4): 2.232502
• Log P: 2.4707747
• 摩尔折射率: 154.5746 cm^3
• 极化性: 51.62901 Å^3
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.57
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 7