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

• ChemBase编号: 769875
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1n[nH]c(c1)c1ccc(cc1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H19N3O5S/c1-10-3-5-11(6-4-10)13-9-14(19-18-13)15(20)17-12(16(21)22)7-8-25(2,23)24/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1
• InChIKey: AADIUFFFWIKYSI-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.240367
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9920061
• LogD (pH = 7.4): -3.198697
• Log P: 0.24783623
• 摩尔折射率: 92.5797 cm^3
• 极化性: 36.6324 Å^3
• 极化表面积: 129.22 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: 6
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.17
• 极化表面积: 129.22 Å^2
• 可自由旋转的化学键: 7