4-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]morpholine-2-carboxylic acid

• ChemBase编号: 638133
• 分子式: C14H19N3O5
• 平均质量: 309.31776
• 单一同位素质量: 309.13247072
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(=O)O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C14H19N3O5/c1-8-13(10(3)18)9(2)17(15-8)7-12(19)16-4-5-22-11(6-16)14(20)21/h11H,4-7H2,1-3H3,(H,20,21)
• InChIKey: VYEDGSQVRLCTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid
• 别名: 4-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3369193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3481221
• LogD (pH = 7.4): -4.556079
• Log P: -1.4530971
• 摩尔折射率: 87.71 cm^3
• 极化性: 29.152056 Å^3
• 极化表面积: 101.73 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: 0.26
• LOG S: -2.99
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4