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

• ChemBase编号: 481805
• 分子式: C24H25N5O5S
• 平均质量: 495.5508
• 单一同位素质量: 495.15763993
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cn(nc1)c1c(OC)cccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC
• InChI: InChI=1S/C24H25N5O5S/c1-4-35(31,32)28-19-10-6-5-9-18(19)24-27-20(16(2)34-24)14-25-23(30)17-13-26-29(15-17)21-11-7-8-12-22(21)33-3/h5-13,15,28H,4,14H2,1-3H3,(H,25,30)
• InChIKey: GHBXNTRPEVHZOP-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-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7728944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8279585
• LogD (pH = 7.4): 1.6970762
• Log P: 1.8300138
• 摩尔折射率: 141.4647 cm^3
• 极化性: 51.23369 Å^3
• 极化表面积: 128.35 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: 8
• 质子供体: 2
• Log P: 2.86
• LOG S: -6.12
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 6