4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}morpholine-2-carboxylic acid

• ChemBase编号: 660055
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(C(=O)O)OCC2)ccc1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-12-8-13(2)21(19-12)10-14-4-3-5-15(9-14)17(22)20-6-7-25-16(11-20)18(23)24/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,23,24)
• InChIKey: YKPHQPGHULDPPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6918874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8049807
• LogD (pH = 7.4): -2.1604767
• Log P: 0.6169953
• 摩尔折射率: 103.0914 cm^3
• 极化性: 34.587776 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.08
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4