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

• ChemBase编号: 346453
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N3O4/c1-9-12(10(2)16-15-9)3-4-13(18)17-5-6-21-8-11(17)7-14(19)20/h11H,3-8H2,1-2H3,(H,15,16)(H,19,20)
• InChIKey: JYYFOBWIZYYNOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9537592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8063993
• LogD (pH = 7.4): -3.369391
• Log P: -0.614301
• 摩尔折射率: 76.5395 cm^3
• 极化性: 29.020391 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.88
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5