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

• ChemBase编号: 371417
• 分子式: C23H23N5O4S
• 平均质量: 465.52482
• 单一同位素质量: 465.14707524
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)c2n(ncc2)C)cc1)Cc1ccccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccnn1C)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H23N5O4S/c1-16-20(14-24-22(29)21-12-13-25-28(21)2)26-23(32-16)18-8-10-19(11-9-18)27-33(30,31)15-17-6-4-3-5-7-17/h3-13,27H,14-15H2,1-2H3,(H,24,29)
• InChIKey: DSVAUMIALSHDGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.711301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6171354
• LogD (pH = 7.4): 1.5990987
• Log P: 1.6173929
• 摩尔折射率: 145.2847 cm^3
• 极化性: 47.952774 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: 2.13
• LOG S: -6.01
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 7