2-{3,5-dimethyl-4-[2-(morpholin-3-yl)acetamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 577284
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: n1(nc(c(c1C)NC(=O)CC1NCCOC1)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)CC1NCCOC1
• InChI: InChI=1S/C13H20N4O4/c1-8-13(9(2)17(16-8)6-12(19)20)15-11(18)5-10-7-21-4-3-14-10/h10,14H,3-7H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: UFTDHSFIPORGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[2-(morpholin-3-yl)acetamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[2-(morpholin-3-yl)acetamido]pyrazol-1-yl}acetic acid
• 别名: {3,5-dimethyl-4-[(3-morpholinylacetyl)amino]-1H-pyrazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4134543
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4387589
• LogD (pH = 7.4): -3.55549
• Log P: -3.440513
• 摩尔折射率: 87.2286 cm^3
• 极化性: 28.71565 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.07
• LOG S: -1.76
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5