4-methanesulfonyl-2-{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid

• ChemBase编号: 576039
• 分子式: C14H17N3O6S
• 平均质量: 355.36628
• 单一同位素质量: 355.08380628
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1[nH]nc(c1)c1ccc(o1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C14H17N3O6S/c1-8-3-4-12(23-8)10-7-11(17-16-10)13(18)15-9(14(19)20)5-6-24(2,21)22/h3-4,7,9H,5-6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: CUGWJRFXAJBMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-2-{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid
• IUPAC传统名: 4-methanesulfonyl-2-{[5-(5-methylfuran-2-yl)-2H-pyrazol-3-yl]formamido}butanoic acid
• 别名: 2-({[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}amino)-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.5953438
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9060311
• LogD (pH = 7.4): -4.3714075
• Log P: -1.0057772
• 摩尔折射率: 85.0791 cm^3
• 极化性: 33.618965 Å^3
• 极化表面积: 142.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.69
• LOG S: -2.51
• 极化表面积: 142.36 Å^2
• 可自由旋转的化学键: 7