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

• ChemBase编号: 374044
• 分子式: C21H27N5O4S
• 平均质量: 445.53518
• 单一同位素质量: 445.17837537
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(oc1C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C21H27N5O4S/c1-6-31(28,29)25-16-10-8-7-9-15(16)21-23-18(14(4)30-21)12-22-20(27)19-11-17(13(2)3)24-26(19)5/h7-11,13,25H,6,12H2,1-5H3,(H,22,27)
• InChIKey: LWJKFSURJTYGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• 质子受体: 7
• Log P: 2.17
• LOG S: -6.15
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 5

JChem

• LogD (pH = 5.5): 1.6224937
• Acid pKa: 7.772897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 7.4): 1.4916823
• Log P: 1.62462
• 摩尔折射率: 139.2136 cm^3
• 极化性: 45.671295 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