2-{3,5-dimethyl-4-[4-(1,3-oxazol-5-yl)benzenesulfonamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 316306
• 分子式: C16H16N4O5S
• 平均质量: 376.38704
• 单一同位素质量: 376.08414063
• SMILES: c1(c(n(nc1C)CC(=O)O)C)NS(=O)(=O)c1ccc(c2ocnc2)cc1
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)c1ccc(cc1)c1ocnc1)C
• InChI: InChI=1S/C16H16N4O5S/c1-10-16(11(2)20(18-10)8-15(21)22)19-26(23,24)13-5-3-12(4-6-13)14-7-17-9-25-14/h3-7,9,19H,8H2,1-2H3,(H,21,22)
• InChIKey: WZYQLALHENFBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[4-(1,3-oxazol-5-yl)benzenesulfonamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[4-(1,3-oxazol-5-yl)benzenesulfonamido]pyrazol-1-yl}acetic acid
• 别名: [3,5-dimethyl-4-({[4-(1,3-oxazol-5-yl)phenyl]sulfonyl}amino)-1H-pyrazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1160433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3809352
• LogD (pH = 7.4): -3.916083
• Log P: -0.31732363
• 摩尔折射率: 103.3425 cm^3
• 极化性: 36.736656 Å^3
• 极化表面积: 127.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.15
• LOG S: -1.42
• 极化表面积: 127.32 Å^2
• 可自由旋转的化学键: 5