1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 633119
• 分子式: C13H16N4O5S
• 平均质量: 340.35494
• 单一同位素质量: 340.08414063
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1cnoc1C)n1cccn1
• InChI: InChI=1S/C13H16N4O5S/c1-10-11(9-15-22-10)23(20,21)16-7-3-13(4-8-16,12(18)19)17-6-2-5-14-17/h2,5-6,9H,3-4,7-8H2,1H3,(H,18,19)
• InChIKey: ZUHIXYVZBCOABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methyl-1,2-oxazol-4-ylsulfonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-methylisoxazol-4-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3813984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5920327
• LogD (pH = 7.4): -3.878251
• Log P: -0.6580578
• 摩尔折射率: 91.1498 cm^3
• 极化性: 30.849625 Å^3
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.15
• LOG S: -1.42
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 3