methyl (2S)-2-{[4-(4-acetamido-1H-pyrazol-1-yl)phenyl]formamido}-2-phenylacetate

• ChemBase编号: 497344
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)N[C@H](C(=O)OC)c2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C
• InChI: InChI=1S/C21H20N4O4/c1-14(26)23-17-12-22-25(13-17)18-10-8-16(9-11-18)20(27)24-19(21(28)29-2)15-6-4-3-5-7-15/h3-13,19H,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
• InChIKey: ZYJLGSOENFKHLX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[4-(4-acetamido-1H-pyrazol-1-yl)phenyl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[4-(4-acetamidopyrazol-1-yl)phenyl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({4-[4-(acetylamino)-1H-pyrazol-1-yl]benzoyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.885961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9313889
• LogD (pH = 7.4): 1.9313842
• Log P: 1.9313978
• 摩尔折射率: 108.4694 cm^3
• 极化性: 41.010933 Å^3
• 极化表面积: 102.32 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: 2
• Log P: 2.26
• LOG S: -6.06
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6