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

• ChemBase编号: 678309
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C14H17ClN4O4/c1-8-5-10(17-23-8)12-9(13(15)18(2)16-12)6-19-3-4-22-11(7-19)14(20)21/h5,11H,3-4,6-7H2,1-2H3,(H,20,21)
• InChIKey: DDQFNFUFADTYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.042891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1520729
• LogD (pH = 7.4): -2.1805234
• Log P: -1.0530248
• 摩尔折射率: 94.1983 cm^3
• 极化性: 32.682953 Å^3
• 极化表面积: 93.62 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: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.61
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 4