1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 794916
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(onc2CC)C)CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H20N4O4/c1-3-12-13(11(2)24-18-12)14(21)19-9-5-16(6-10-19,15(22)23)20-8-4-7-17-20/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: RJKFFZYBPGKKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.722553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1765847
• LogD (pH = 7.4): -2.6896117
• Log P: 0.49915951
• 摩尔折射率: 97.2887 cm^3
• 极化性: 31.894356 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.85
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4